2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile

C26H22N6O3 — CID 170646621

IUPAC2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile
SMILESCCOc1c(-c2nc3ccccc3o2)nc(-c2nc3ccc(C#N)cc3n2C2CCC2)n(C)c1=O
InChIInChI=1S/C26H22N6O3/c1-3-34-22-21(25-29-18-9-4-5-10-20(18)35-25)30-23(31(2)26(22)33)24-28-17-12-11-15(14-27)13-19(17)32(24)16-7-6-8-16/h4-5,9-13,16H,3,6-8H2,1-2H3
InChIKeyAFDZALSTAQGWLT-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.60
Rot. Bonds5

About 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile

2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile (PubChem CID 170646621) has the molecular formula C26H22N6O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile
PubChem CID170646621
Molecular FormulaC26H22N6O3
Molecular Weight466.50 g/mol
Exact Mass466.18
IUPAC Name2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile
SMILESCCOc1c(-c2nc3ccccc3o2)nc(-c2nc3ccc(C#N)cc3n2C2CCC2)n(C)c1=O
InChIInChI=1S/C26H22N6O3/c1-3-34-22-21(25-29-18-9-4-5-10-20(18)35-25)30-23(31(2)26(22)33)24-28-17-12-11-15(14-27)13-19(17)32(24)16-7-6-8-16/h4-5,9-13,16H,3,6-8H2,1-2H3
InChIKeyAFDZALSTAQGWLT-UHFFFAOYSA-N
XLogP4.60
TPSA111.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carboxamide
CID 170646759
tert-butyl 3-cyclobutyl-2-(5-ethoxy-4-ethoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)benzimidazole-5-carboxylate
CID 170646106
ethyl 2-[1-cyclobutyl-6-(5-methyltetrazol-1-yl)benzimidazol-2-yl]-5-ethoxy-1-methyl-6-oxopyrimidine-4-carboxylate
CID 170645960
9-[3-(1,3-benzoxazol-2-yl)-2,4,5-tris(3,6-dicyanocarbazol-9-yl)-6-(2,6-dimethyl-4-pyridinyl)phenyl]carbazole-3,6-dicarbonitrile
CID 150281266
2-(2-ethylphenyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712614
3-cyclobutyl-2-[[(3S)-1,3-dihydroxy-3-phenylbutyl]amino]benzimidazole-5-carbonitrile
CID 170059771
4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
CID 41380345
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118938285
2-(2-chloroethyl)-3-cyclopentylbenzimidazole-5-carbonitrile
CID 104715274
4-(1,3-benzoxazol-2-ylmethoxy)-3-ethoxybenzonitrile
CID 51228371
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-2-ethyl-3,3-dimethylbutanamide
CID 146264731
3-cyclopropyl-2-[4-(trifluoromethyl)-3-pyridinyl]benzimidazole-5-carbonitrile
CID 121458631

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile (CID 170646621) is 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile is CCOc1c(-c2nc3ccccc3o2)nc(-c2nc3ccc(C#N)cc3n2C2CCC2)n(C)c1=O.
What is the InChIKey of 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile?
The InChIKey is AFDZALSTAQGWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O3/c1-3-34-22-21(25-29-18-9-4-5-10-20(18)35-25)30-23(31(2)26(22)33)24-28-17-12-11-15(14-27)13-19(17)32(24)16-7-6-8-16/h4-5,9-13,16H,3,6-8H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile?
2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile has a molecular weight of 466.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzoxazol-2-yl)-5-ethoxy-1-methyl-6-oxopyrimidin-2-yl]-3-cyclobutylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 170646621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).