3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one

C18H14ClN3O — CID 135425445

IUPAC3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESCc1c(Cc2ccc(Cl)cc2)c(=O)[nH]c2nc3ccccc3n12
InChIInChI=1S/C18H14ClN3O/c1-11-14(10-12-6-8-13(19)9-7-12)17(23)21-18-20-15-4-2-3-5-16(15)22(11)18/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyOBYBDVYDILEPFV-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.73
Rot. Bonds2

About 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one

3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one (PubChem CID 135425445) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one
PubChem CID135425445
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one
SMILESCc1c(Cc2ccc(Cl)cc2)c(=O)[nH]c2nc3ccccc3n12
InChIInChI=1S/C18H14ClN3O/c1-11-14(10-12-6-8-13(19)9-7-12)17(23)21-18-20-15-4-2-3-5-16(15)22(11)18/h2-9H,10H2,1H3,(H,20,21,23)
InChIKeyOBYBDVYDILEPFV-UHFFFAOYSA-N
XLogP3.73
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[(3-nitrophenyl)methyl]-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135472155
3-benzyl-4-hydroxy-1H-pyrimido[1,2-a]benzimidazol-2-one
CID 135441421
1-[(4-chlorophenyl)methylsulfanyl]-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2617672
3-[(4-chlorophenyl)methyl]-1-hydroxy-2-methylquinolin-4-one
CID 171484515
5-[(4-chlorophenyl)methyl]-4-methyl-2-(1-phenylethylamino)-1H-pyrimidin-6-one
CID 136779695
(6S)-6-(5-chloro-2-fluorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135897689
(6S)-6-(2,4-dichlorophenyl)-1,3,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),10,12,14,16-pentaene-4,8-dione
CID 135924901
3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]-1H-pyridin-2-one
CID 1490189
5-[(4-chlorophenyl)methyl]-4-methyl-2-propan-2-ylsulfanyl-1H-pyrimidin-6-one
CID 135617939
2-(4-benzhydrylpiperazin-1-yl)-5-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 135644686
2-[(2R)-butan-2-yl]-3-ethyl-1H-pyrimido[1,2-a]benzimidazol-4-one
CID 167089762
8-chloro-3-[(4-chlorophenyl)methyl]-4-methyl-1H-quinolin-2-one
CID 141173285

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one (CID 135425445) is 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one is Cc1c(Cc2ccc(Cl)cc2)c(=O)[nH]c2nc3ccccc3n12.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one?
The InChIKey is OBYBDVYDILEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-11-14(10-12-6-8-13(19)9-7-12)17(23)21-18-20-15-4-2-3-5-16(15)22(11)18/h2-9H,10H2,1H3,(H,20,21,23).
What are the key properties of 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one?
3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one has a molecular weight of 323.78 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrimido[1,2-a]benzimidazol-2-one is sourced from PubChem (CID 135425445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).