4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

C19H16N4O3 — CID 137317238

IUPAC4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1O
InChIInChI=1S/C19H16N4O3/c1-2-26-16-9-11(7-8-15(16)24)17-12(10-20)18(25)22-19-21-13-5-3-4-6-14(13)23(17)19/h3-9,12,17,24H,2H2,1H3,(H,21,22,25)
InChIKeyPGKZUWPVVJZJDR-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.82
Rot. Bonds3

About 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile

4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (PubChem CID 137317238) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.

Molecular Properties

Compound Name4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
PubChem CID137317238
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
SMILESCCOc1cc(C2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1O
InChIInChI=1S/C19H16N4O3/c1-2-26-16-9-11(7-8-15(16)24)17-12(10-20)18(25)22-19-21-13-5-3-4-6-14(13)23(17)19/h3-9,12,17,24H,2H2,1H3,(H,21,22,25)
InChIKeyPGKZUWPVVJZJDR-UHFFFAOYSA-N
XLogP2.82
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135896016
(3S,4R)-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895825
4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135727250
12-(3-ethoxy-4-hydroxyphenyl)-3,3-dimethyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one
CID 2960266
ethyl (3R,4S)-4-(3,4-dihydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136823845
2-methoxyethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7343024
(3S,4R)-4-(2,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895988
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137317245
(3R,4R)-4-(2,4-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 135895994
ethyl 4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135616400
ethyl 4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 137289277

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The IUPAC name of 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile (CID 137317238) is 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile.
What is the SMILES notation for 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The canonical SMILES for 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is CCOc1cc(C2C(C#N)C(=O)Nc3nc4ccccc4n32)ccc1O.
What is the InChIKey of 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
The InChIKey is PGKZUWPVVJZJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-2-26-16-9-11(7-8-15(16)24)17-12(10-20)18(25)22-19-21-13-5-3-4-6-14(13)23(17)19/h3-9,12,17,24H,2H2,1H3,(H,21,22,25).
What are the key properties of 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile?
4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile has a molecular weight of 348.36 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carbonitrile is sourced from PubChem (CID 137317238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).