2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone

C13H11ClN2O2 — CID 80752358

IUPAC2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone
SMILESCOc1ncc(Cl)c(CC(=O)c2ccccc2)n1
InChIInChI=1S/C13H11ClN2O2/c1-18-13-15-8-10(14)11(16-13)7-12(17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAYPKXUQXKWZGCA-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.56
Rot. Bonds4

About 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone

2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone (PubChem CID 80752358) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone
PubChem CID80752358
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone
SMILESCOc1ncc(Cl)c(CC(=O)c2ccccc2)n1
InChIInChI=1S/C13H11ClN2O2/c1-18-13-15-8-10(14)11(16-13)7-12(17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3
InChIKeyAYPKXUQXKWZGCA-UHFFFAOYSA-N
XLogP2.56
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-9-phenylpurin-6-yl)-1-phenylethanone
CID 15179829
(5-chloro-2-methoxypyrimidin-4-yl) hydrogen carbonate
CID 67791743
2-(6-chloro-3-phenacylquinoxalin-2-yl)-1-phenylethanone
CID 5064209
2-(5-chloro-2-methoxypyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
CID 104572728
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
3-chloro-4-[(5-chloro-2-methoxypyrimidin-4-yl)amino]benzoic acid
CID 80757990
5-chloro-2-methoxy-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 80711807
1-phenyl-2-(2,3,4-trichlorophenyl)ethanone
CID 175144459
N-(2-phenacyl-3-pyridinyl)acetamide;hydrochloride
CID 172746297
1-(6-methoxy-2-pyridinyl)-3-phenylpropane-1,3-dione
CID 156773654
3-[(5-chloro-2-methoxypyrimidin-4-yl)amino]-1-phenylbutan-2-ol
CID 133400269
2-[2-(5-chloro-2-methoxypyrimidin-4-yl)oxyethyl]aniline
CID 102902759

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone?
The IUPAC name of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone (CID 80752358) is 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone.
What is the SMILES notation for 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone?
The canonical SMILES for 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone is COc1ncc(Cl)c(CC(=O)c2ccccc2)n1.
What is the InChIKey of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone?
The InChIKey is AYPKXUQXKWZGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-18-13-15-8-10(14)11(16-13)7-12(17)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3.
What are the key properties of 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone?
2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone has a molecular weight of 262.70 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxypyrimidin-4-yl)-1-phenylethanone is sourced from PubChem (CID 80752358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).