(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

C20H18N4O4 — CID 135896016

IUPAC(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCOc1cc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC
InChIInChI=1S/C20H18N4O4/c1-26-15-8-11(9-16(27-2)18(15)28-3)17-12(10-21)19(25)23-20-22-13-6-4-5-7-14(13)24(17)20/h4-9,12,17H,1-3H3,(H,22,23,25)/t12-,17+/m1/s1
InChIKeyCDMRKIFWCTVVEZ-PXAZEXFGSA-N
MW378.39 g/mol
LogP2.74
Rot. Bonds4

About (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 135896016) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID135896016
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCOc1cc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC
InChIInChI=1S/C20H18N4O4/c1-26-15-8-11(9-16(27-2)18(15)28-3)17-12(10-21)19(25)23-20-22-13-6-4-5-7-14(13)24(17)20/h4-9,12,17H,1-3H3,(H,22,23,25)/t12-,17+/m1/s1
InChIKeyCDMRKIFWCTVVEZ-PXAZEXFGSA-N
XLogP2.74
TPSA98.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4R)-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896012
(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895825
(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895988
4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317238
4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135727250
(3R,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895994
1-[2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 16652819
ethyl (4R)-2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7342786
ethyl 2-methyl-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4886385
ethyl 2-oxo-4-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135645281
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137317245
(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896041

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 135896016) is (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is COc1cc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is CDMRKIFWCTVVEZ-PXAZEXFGSA-N. The full InChI is InChI=1S/C20H18N4O4/c1-26-15-8-11(9-16(27-2)18(15)28-3)17-12(10-21)19(25)23-20-22-13-6-4-5-7-14(13)24(17)20/h4-9,12,17H,1-3H3,(H,22,23,25)/t12-,17+/m1/s1.
What are the key properties of (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
(3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 378.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 135896016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).