86367
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
7
7
7
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
1
2
2
3
3
3
4
4
4
4
5
5
5
6
6
7
8
8
9
11
11
11
12
12
13
13
14
14
15
15
16
16
17
7
10
9
10
10
12
27
5
6
7
18
6
19
20
21
22
8
9
23
11
24
25
26
13
14
15
28
16
29
17
30
17
31
32
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
2
1
1
1
2
1
2
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
4.732
5.5981
6.4641
3
2
2.5
3.866
3.866
4.732
5.5981
4.732
7.3301
8.1962
7.3301
9.0622
8.1962
9.0622
2.8395
1.8923
1.4174
2.025
2.975
3.3291
5.352
4.732
4.112
6.4641
8.1962
6.7932
9.5991
8.1962
9.5991
-1.067
0.433
-1.067
-1.067
-1.067
-1.933
-0.567
0.433
0.933
-0.567
1.933
-0.567
-1.067
0.433
-0.567
0.933
0.433
-0.4681
-0.4564
-1.279
-2.3315
-2.3315
0.743
1.933
2.553
1.933
-1.687
-1.687
0.743
-0.877
1.553
0.743
8
8
8
8
8
8
8
8
8
8
8
8
1
1
2
2
7
8
12
12
13
14
15
16
7
10
9
10
8
9
13
14
15
16
17
17
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
246
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371C07300000000000000000000000018000000000000003C400000000000000001C000001C00100000000D0881160033D096C81000A001246264008280292102A0099820306498882822C0D9D184240868900248C8271080000C00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2-amine
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-cyclopropyl-6-methyl-N-phenyl-2-pyrimidinamine
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
4-cyclopropyl-6-methyl-N-phenyl-pyrimidin-2-amine
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
(4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
HAORKNGNJCEJBX-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
225.126597
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C14H15N3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
225.289
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
37.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
225.126597
17
0
0
0
0
0
0
0
1
9