2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide

C13H12ClN3O3 — CID 114585427

IUPAC2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide
SMILESCOc1c(Cl)ncn(Cc2ccccc2C(N)=O)c1=O
InChIInChI=1S/C13H12ClN3O3/c1-20-10-11(14)16-7-17(13(10)19)6-8-4-2-3-5-9(8)12(15)18/h2-5,7H,6H2,1H3,(H2,15,18)
InChIKeyBQXWJOCRMJVUEM-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.05
Rot. Bonds4

About 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide

2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide (PubChem CID 114585427) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide
PubChem CID114585427
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide
SMILESCOc1c(Cl)ncn(Cc2ccccc2C(N)=O)c1=O
InChIInChI=1S/C13H12ClN3O3/c1-20-10-11(14)16-7-17(13(10)19)6-8-4-2-3-5-9(8)12(15)18/h2-5,7H,6H2,1H3,(H2,15,18)
InChIKeyBQXWJOCRMJVUEM-UHFFFAOYSA-N
XLogP1.05
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-3-[(2-fluorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585464
6-chloro-3-[(4-chlorophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585475
6-chloro-5-methoxy-3-[(2-methyltetrazol-5-yl)methyl]pyrimidin-4-one
CID 107052078
6-chloro-3-[(2-chloro-4-nitrophenyl)methyl]-5-methoxypyrimidin-4-one
CID 114585239
5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582920
6-chloro-5-methoxy-3-[(E)-3-phenylprop-2-enyl]pyrimidin-4-one
CID 114585113
6-chloro-3-hexyl-5-methoxypyrimidin-4-one
CID 114585335
methyl 2-[(7-fluoro-6-methoxy-4-oxoquinazolin-3-yl)methyl]benzoate
CID 166385921
2-[(4-methoxyindol-1-yl)methyl]benzamide
CID 83165956
3-butyl-6-chloro-5-methoxypyrimidin-4-one
CID 114585317
6-chloro-3-[2-(dimethylamino)ethyl]-5-methoxypyrimidin-4-one
CID 114585412
6-chloro-5-methoxy-3-prop-2-enylpyrimidin-4-one
CID 114585117

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide?
The IUPAC name of 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide (CID 114585427) is 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide.
What is the SMILES notation for 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide?
The canonical SMILES for 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide is COc1c(Cl)ncn(Cc2ccccc2C(N)=O)c1=O.
What is the InChIKey of 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide?
The InChIKey is BQXWJOCRMJVUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-20-10-11(14)16-7-17(13(10)19)6-8-4-2-3-5-9(8)12(15)18/h2-5,7H,6H2,1H3,(H2,15,18).
What are the key properties of 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide?
2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide has a molecular weight of 293.71 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-5-methoxy-6-oxopyrimidin-1-yl)methyl]benzamide is sourced from PubChem (CID 114585427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).