3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one

C14H13ClN2O3 — CID 79374810

IUPAC3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O3/c1-9-7-13(19)17(14(16-9)20-2)8-12(18)10-3-5-11(15)6-4-10/h3-7H,8H2,1-2H3
InChIKeyIOODEWRRKNFBHU-UHFFFAOYSA-N
MW292.72 g/mol
LogP2.10
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one

3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79374810) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79374810
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O3/c1-9-7-13(19)17(14(16-9)20-2)8-12(18)10-3-5-11(15)6-4-10/h3-7H,8H2,1-2H3
InChIKeyIOODEWRRKNFBHU-UHFFFAOYSA-N
XLogP2.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-6-methyl-3-phenacylpyrimidin-4-one
CID 79374029
3-[2-(2,5-difluorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370478
3-[3-(4-fluorophenyl)-3-oxopropyl]-2-methoxy-6-methylpyrimidin-4-one
CID 79370476
3-(3,3-dimethyl-2-oxobutyl)-2-methoxy-6-methylpyrimidin-4-one
CID 79374027
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-N-(4-methylphenyl)acetamide
CID 79370542
3-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)propanoic acid
CID 79366215
ethyl 5-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-4-oxopentanoate
CID 103484799
3-[(2,6-dichloro-3-pyridinyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
CID 106994233
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)-N-(3-methylbutyl)acetamide
CID 79375771
2-methoxy-6-methyl-3-[(4-trimethylsilylphenyl)methyl]pyrimidin-4-one
CID 103438566
2-(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)acetonitrile
CID 79367231
2-[2-(4-chlorophenyl)-4-methyl-6-oxopyrimidin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 91887523

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79374810) is 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is IOODEWRRKNFBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-9-7-13(19)17(14(16-9)20-2)8-12(18)10-3-5-11(15)6-4-10/h3-7H,8H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one has a molecular weight of 292.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-2-oxoethyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79374810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).