4116671
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
35
8
8
8
8
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
6
6
7
7
8
8
9
9
10
10
11
12
12
13
14
15
17
17
18
19
19
20
20
21
21
22
22
22
23
23
24
24
25
25
26
28
28
28
27
16
22
18
26
15
16
8
9
13
13
14
10
12
11
15
11
16
29
14
30
31
18
17
19
20
21
23
32
24
33
25
34
28
35
36
27
37
27
38
26
39
40
41
42
43
1
1
1
1
1
2
2
1
1
1
2
1
2
1
2
1
1
1
1
2
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
11.3517
8.4161
3.4782
6.7698
6.7698
6.1808
4.4487
6.1808
7.127
7.127
7.7106
5.3147
5.3147
4.4487
7.4376
7.4376
8.4161
3.5827
9.084
8.7268
2.6691
8.7268
10.0625
9.7053
2
2.5
10.3732
9.7053
8.3306
5.3147
5.3147
8.8914
8.3127
2.5402
8.113
8.7062
10.4766
9.8979
1.3834
2.2478
9.5774
10.312
9.8332
2.5801
-1.9615
-1.9945
2.4996
-2.4996
0.5
0.5
-0.5
0.8047
-0.8047
0
-1
1
-0.5
1.7552
-1.7552
1.9615
-1
1.2172
2.912
-0.5933
-2.912
1.4234
3.1182
-1.3364
-2.2024
2.3739
-3.1182
0
-1.62
1.62
0.6278
3.3735
0.0132
-2.9993
-3.5316
0.9619
3.7075
-1.2716
-2.7688
-3.7249
-3.2461
-2.5115
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
3
3
6
6
6
7
7
8
8
9
10
12
17
17
18
19
20
21
23
24
25
18
26
8
9
13
13
14
10
12
11
11
14
19
20
21
23
24
25
27
27
26
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
581
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
0
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07B38000010000000000000000000000001624000003C400000000000005801FC00001E0040000001AC0CA19E0637DCB70C1C40A803ACF3EC048288293722A409D821BE6CF88E2EFAC4FDFB873DA8EEC013D8EBF7BCDFF3BE02000000000000000400000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 7-(4-bromobenzoyl)-3-(2-furyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
7-[(4-bromophenyl)-oxomethyl]-3-(2-furanyl)-5-pyrrolo[1,2-c]pyrimidinecarboxylic acid ethyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 7-(4-bromobenzoyl)-3-(furan-2-yl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
ethyl 7-(4-bromophenyl)carbonyl-3-(furan-2-yl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
7-(4-bromobenzoyl)-3-(2-furyl)pyrrolo[1,2-c]pyrimidine-5-carboxylic acid ethyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C21H15BrN2O4/c1-2-27-21(26)15-10-18(20(25)13-5-7-14(22)8-6-13)24-12-23-16(11-17(15)24)19-4-3-9-28-19/h3-12H,2H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
NHKRBKLZULNNTQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
438.021519
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C21H15BrN2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
439.2588
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC=CO4
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC=CO4
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
73.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
438.021519
28
0
0
0
0
0
0
0
1
1