3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one

C17H13ClN4O — CID 47037876

IUPAC3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one
SMILESCn1c(Cn2cnc3ccccc3c2=O)nc2cc(Cl)ccc21
InChIInChI=1S/C17H13ClN4O/c1-21-15-7-6-11(18)8-14(15)20-16(21)9-22-10-19-13-5-3-2-4-12(13)17(22)23/h2-8,10H,9H2,1H3
InChIKeyPVYGSTNVAVKFRS-UHFFFAOYSA-N
MW324.77 g/mol
LogP2.98
Rot. Bonds2

About 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one

3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one (PubChem CID 47037876) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one
PubChem CID47037876
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC Name3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one
SMILESCn1c(Cn2cnc3ccccc3c2=O)nc2cc(Cl)ccc21
InChIInChI=1S/C17H13ClN4O/c1-21-15-7-6-11(18)8-14(15)20-16(21)9-22-10-19-13-5-3-2-4-12(13)17(22)23/h2-8,10H,9H2,1H3
InChIKeyPVYGSTNVAVKFRS-UHFFFAOYSA-N
XLogP2.98
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-amino-4-chlorophenyl)methyl]quinazolin-4-one
CID 62101578
7-chloro-3-(quinolin-2-ylmethyl)quinazolin-4-one
CID 141114894
2-(benzimidazol-1-ylmethyl)-1-methylbenzimidazole
CID 659092
ethyl 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 60515854
3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 852117
3-[2-(2,5-dichlorophenoxy)ethyl]quinazolin-4-one
CID 973494
7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 853041
5-chloro-1-methyl-2-(phenoxymethyl)benzimidazole
CID 46310360
3-(2-chloroethyl)quinazolin-4-one
CID 4518743
3-propylquinazolin-4-one
CID 529124
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 17436537
3-(2-aminoethyl)-7-chloroquinazolin-4-one;hydrochloride
CID 45371352

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one?
The IUPAC name of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one (CID 47037876) is 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one.
What is the SMILES notation for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one?
The canonical SMILES for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one is Cn1c(Cn2cnc3ccccc3c2=O)nc2cc(Cl)ccc21.
What is the InChIKey of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one?
The InChIKey is PVYGSTNVAVKFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-21-15-7-6-11(18)8-14(15)20-16(21)9-22-10-19-13-5-3-2-4-12(13)17(22)23/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one?
3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one has a molecular weight of 324.77 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1-methylbenzimidazol-2-yl)methyl]quinazolin-4-one is sourced from PubChem (CID 47037876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).