44246403
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255
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4.5981
6.3301
2.866
2.866
8.9962
8.0901
6.3301
5.4641
8.0901
7.1962
7.1962
8.9962
9.8602
6.3301
10.7282
6.3301
5.4641
5.4641
11.5923
4.5981
5.4641
3.732
4.5981
3.732
2
2.866
8.4837
7.6855
9.2052
9.607
10.2569
9.4599
8.0829
6.5422
6.9407
10.3315
11.1286
4.9272
11.9044
12.128
11.2802
4.5981
6.001
4.5981
1.69
1.4631
2.31
2.246
2.866
3.486
0.5
3.5
-0.5
-2.5
2.0208
0.4653
0.5
2
2.5347
2
1
0.9792
2.5242
-0.5
2.0275
2.5
1
-1
2.5308
-0.5
-2
-1
-2.5
-2
-1
-3.5
3.0137
3.0044
0.3955
1.0853
3.0006
2.9976
-0.1546
-1.0826
-0.3923
1.551
1.5541
2.31
1.9951
2.8429
3.0666
0.12
-2.31
-3.12
-0.4631
-1.31
-1.5369
-3.5
-4.12
-3.5
8
8
8
8
8
8
8
8
8
8
8
8
7
7
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8
10
10
18
18
20
21
22
23
11
17
16
17
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16
20
21
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24
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
583
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07BB000400000000000000000000000000000000000304080000000000000B10000001E04100000000C04C19806330683C004008C02215250008208002020090888810E8CC88D262A84F11B84302A6CC1138AA847B0D0120E20000100000040004000020000008000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-thioxo-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
1-[(3,4-dimethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
6-propyl-2-thioxo-1-veratryl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
InChI=1S/C18H24N4O3S/c1-4-7-21-10-13-16(19-11-21)22(18(26)20-17(13)23)9-12-5-6-14(24-2)15(8-12)25-3/h5-6,8,19H,4,7,9-11H2,1-3H3,(H,20,23,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.02.08
FBESZLCTQRAXBF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
376.156912
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C18H24N4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
376.47316
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OC)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCCN1CC2=C(NC1)N(C(=S)NC2=O)CC3=CC(=C(C=C3)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
98.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
376.156912
26
0
0
0
0
0
0
0
1
8