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

C18H14N4O2 — CID 135895825

IUPAC(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCOc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C18H14N4O2/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(23)21-18-20-14-4-2-3-5-15(14)22(16)18/h2-9,13,16H,1H3,(H,20,21,23)/t13-,16+/m1/s1
InChIKeyYYSIFJDKBGHSEN-CJNGLKHVSA-N
MW318.34 g/mol
LogP2.73
Rot. Bonds2

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

(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 135895825) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID135895825
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCOc1ccc([C@H]2[C@@H](C#N)C(=O)Nc3nc4ccccc4n32)cc1
InChIInChI=1S/C18H14N4O2/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(23)21-18-20-14-4-2-3-5-15(14)22(16)18/h2-9,13,16H,1H3,(H,20,21,23)/t13-,16+/m1/s1
InChIKeyYYSIFJDKBGHSEN-CJNGLKHVSA-N
XLogP2.73
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135727250
(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895988
(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
4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317238
(3R,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895994
4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
5,9-bis(4-methoxyphenyl)-2,4,6,10,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),11,13,15-pentaen-7-one
CID 137081591
(3R,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896041
4-cyclohex-3-en-1-yl-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 137317248
(12S)-12-(4-methoxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 51459840
ethyl (3R,4R)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135934062

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 135895825) is (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for (3S,4R)-4-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is YYSIFJDKBGHSEN-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-24-12-8-6-11(7-9-12)16-13(10-19)17(23)21-18-20-14-4-2-3-5-15(14)22(16)18/h2-9,13,16H,1H3,(H,20,21,23)/t13-,16+/m1/s1.
What are the key properties of (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 318.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 135895825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).