(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

C19H16N4O3 — CID 135895988

IUPAC(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCOc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1
InChIInChI=1S/C19H16N4O3/c1-25-11-7-8-12(16(9-11)26-2)17-13(10-20)18(24)22-19-21-14-5-3-4-6-15(14)23(17)19/h3-9,13,17H,1-2H3,(H,21,22,24)/t13-,17+/m1/s1
InChIKeySHZXKWSYNGGRKN-DYVFJYSZSA-N
MW348.36 g/mol
LogP2.73
Rot. Bonds3

About (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 135895988) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID135895988
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCOc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1
InChIInChI=1S/C19H16N4O3/c1-25-11-7-8-12(16(9-11)26-2)17-13(10-20)18(24)22-19-21-14-5-3-4-6-15(14)23(17)19/h3-9,13,17H,1-2H3,(H,21,22,24)/t13-,17+/m1/s1
InChIKeySHZXKWSYNGGRKN-DYVFJYSZSA-N
XLogP2.73
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895825
(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896016
(3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896012
ethyl 4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616404
ethyl (3S,4S)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915542
ethyl (3R,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136915539
(3R,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895994
(4S)-4-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole
CID 136667926
4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135727250
4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317238
ethyl (3S,4R)-4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135895913
ethyl 4-(2,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289281

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 135895988) is (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is COc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)c(OC)c1.
What is the InChIKey of (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is SHZXKWSYNGGRKN-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-25-11-7-8-12(16(9-11)26-2)17-13(10-20)18(24)22-19-21-14-5-3-4-6-15(14)23(17)19/h3-9,13,17H,1-2H3,(H,21,22,24)/t13-,17+/m1/s1.
What are the key properties of (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 348.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 135895988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).