2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile

C17H12ClN5O — CID 135185849

IUPAC2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile
SMILESCC(=O)c1nc(Cl)ncc1-c1nc2ccc(C#N)cc2n1C1CC1
InChIInChI=1S/C17H12ClN5O/c1-9(24)15-12(8-20-17(18)22-15)16-21-13-5-2-10(7-19)6-14(13)23(16)11-3-4-11/h2,5-6,8,11H,3-4H2,1H3
InChIKeyWEJIRAABUMJJNB-UHFFFAOYSA-N
MW337.77 g/mol
LogP3.56
Rot. Bonds3

About 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile

2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile (PubChem CID 135185849) has the molecular formula C17H12ClN5O and a molecular weight of 337.77 g/mol. Its IUPAC name is 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile
PubChem CID135185849
Molecular FormulaC17H12ClN5O
Molecular Weight337.77 g/mol
Exact Mass337.07
IUPAC Name2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile
SMILESCC(=O)c1nc(Cl)ncc1-c1nc2ccc(C#N)cc2n1C1CC1
InChIInChI=1S/C17H12ClN5O/c1-9(24)15-12(8-20-17(18)22-15)16-21-13-5-2-10(7-19)6-14(13)23(16)11-3-4-11/h2,5-6,8,11H,3-4H2,1H3
InChIKeyWEJIRAABUMJJNB-UHFFFAOYSA-N
XLogP3.56
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile?
The IUPAC name of 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile (CID 135185849) is 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile?
The canonical SMILES for 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile is CC(=O)c1nc(Cl)ncc1-c1nc2ccc(C#N)cc2n1C1CC1.
What is the InChIKey of 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile?
The InChIKey is WEJIRAABUMJJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O/c1-9(24)15-12(8-20-17(18)22-15)16-21-13-5-2-10(7-19)6-14(13)23(16)11-3-4-11/h2,5-6,8,11H,3-4H2,1H3.
What are the key properties of 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile?
2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile has a molecular weight of 337.77 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-chloropyrimidin-5-yl)-3-cyclopropylbenzimidazole-5-carbonitrile is sourced from PubChem (CID 135185849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).