3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one

C12H9ClN4O — CID 163553194

IUPAC3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1Cc1ccnc(Cl)n1
InChIInChI=1S/C12H9ClN4O/c13-11-14-6-5-8(15-11)7-17-10-4-2-1-3-9(10)16-12(17)18/h1-6H,7H2,(H,16,18)
InChIKeyFKUWUSYGNLQLQL-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.82
Rot. Bonds2

About 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one

3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one (PubChem CID 163553194) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one
PubChem CID163553194
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1Cc1ccnc(Cl)n1
InChIInChI=1S/C12H9ClN4O/c13-11-14-6-5-8(15-11)7-17-10-4-2-1-3-9(10)16-12(17)18/h1-6H,7H2,(H,16,18)
InChIKeyFKUWUSYGNLQLQL-UHFFFAOYSA-N
XLogP1.82
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 4681038
3-[(4-tert-butylphenyl)methyl]-1H-benzimidazol-2-one
CID 755579
1-benzyl-6-chloro-3H-imidazo[4,5-c]pyridin-2-one
CID 178075733
3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one
CID 167874371
3-[(2S)-2,3-dihydroxypropyl]-1H-benzimidazol-2-one
CID 95561994
3-[[4-(3-bromo-5-chlorophenoxy)-5-chloro-6-methoxy-2-pyridinyl]methyl]-1H-benzimidazol-2-one
CID 150130569
3-(2-chloropyrimidin-4-yl)-1H-benzimidazol-2-one;1-(2-chloropyrimidin-4-yl)-3-methylbenzimidazol-2-one;deuterio(fluoro)methane
CID 159051783
N-[[4-[(2-oxo-3H-benzimidazol-1-yl)methyl]phenyl]methyl]methanesulfonamide
CID 163926569
3-(cyclopropylmethyl)-1H-benzimidazol-2-one
CID 57436030
3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one
CID 807407
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
3-(2-aminopropyl)-1H-benzimidazol-2-one
CID 13174707

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one (CID 163553194) is 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1Cc1ccnc(Cl)n1.
What is the InChIKey of 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one?
The InChIKey is FKUWUSYGNLQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-11-14-6-5-8(15-11)7-17-10-4-2-1-3-9(10)16-12(17)18/h1-6H,7H2,(H,16,18).
What are the key properties of 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one?
3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one has a molecular weight of 260.68 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloropyrimidin-4-yl)methyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 163553194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).