6277061
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3.618
2.809
4.5411
6.2731
3.675
7.1391
6.2731
6.2731
2.809
2
2.309
3.309
2.809
3.675
4.5411
5.4071
7.1391
4.5411
6.2731
5.4071
8.0331
8.0331
8.9392
8.9392
4.5411
8.0215
3.675
5.4071
5.4071
3.675
5.4071
4.5411
2.809
6.2731
3.3614
1.69
1.4336
1.7026
2.3738
3.2442
3.9155
2.597
2.1984
4.212
4.0041
8.0259
9.4749
9.4749
8.6415
8.0144
7.4016
5.944
3.1381
4.5411
3.119
2.2721
2.499
6.5831
6.81
5.9631
-4.3184
-0.7306
2.2694
-0.7306
-2.2306
0.7694
2.2694
-1.7306
-3.7306
-4.3184
-5.2694
-5.2694
-2.7306
-1.2306
-0.7306
0.7694
1.7694
0.2694
0.2694
1.7694
2.3041
0.2348
1.7902
0.7486
3.2694
3.304
4.7694
4.7694
3.7694
3.7694
-1.2306
5.2694
5.2694
5.2694
-3.4491
-3.7814
-4.5705
-5.3983
-5.886
-5.886
-5.3983
-2.148
-2.8382
-2.5406
0.5794
-0.3852
2.1023
0.4365
3.3112
3.924
3.2968
3.4594
3.4594
5.8894
5.8064
5.5794
4.7325
4.7325
5.5794
5.8064
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
1050
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07BB800000000000000000000000000000120000000304080000000000000810000001E00100000000C14E19806330683C00400B80623767400A208012022000988812E08D80EA62284B91A8F302024D61198A9C790D0520E00000300000000000000060000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-cyano-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxo-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydrofuran-2-ylmethyl)prop-2-enamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-cyano-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxo-3-pyrido[1,2-a]pyrimidinyl]-N-(2-oxolanylmethyl)-2-propenamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-cyano-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-cyano-3-[2-(3,5-dimethylphenoxy)-9-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-3-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(E)-2-cyano-3-[2-(3,5-dimethylphenoxy)-4-keto-9-methyl-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydrofurfuryl)acrylamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C26H26N4O4/c1-16-10-17(2)12-21(11-16)34-25-22(26(32)30-8-4-6-18(3)23(30)29-25)13-19(14-27)24(31)28-15-20-7-5-9-33-20/h4,6,8,10-13,20H,5,7,9,15H2,1-3H3,(H,28,31)/b19-13+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
AKWXOTWKGBPKJQ-CPNJWEJPSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
458.195405
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C26H26N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
458.50904
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CN2C1=NC(=C(C2=O)C=C(C#N)C(=O)NCC3CCCO3)OC4=CC(=CC(=C4)C)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CN2C1=NC(=C(C2=O)/C=C(\C#N)/C(=O)NCC3CCCO3)OC4=CC(=CC(=C4)C)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
104
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
458.195405
34
1
0
1
1
1
0
0
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