3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one

C13H13ClN2O — CID 143373161

IUPAC3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
SMILESCc1c(Cl)nc(C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C13H13ClN2O/c1-9-12(14)15-10(2)16(13(9)17)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNFYZHOUQSBOTMK-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.56
Rot. Bonds2

About 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one

3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one (PubChem CID 143373161) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
PubChem CID143373161
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one
SMILESCc1c(Cl)nc(C)n(Cc2ccccc2)c1=O
InChIInChI=1S/C13H13ClN2O/c1-9-12(14)15-10(2)16(13(9)17)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNFYZHOUQSBOTMK-UHFFFAOYSA-N
XLogP2.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-benzyl-6-hydroxy-2-methylpyrimidin-4-one
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1-benzyl-5-chloro-6-methyl-3-(methylamino)pyrazin-2-one
CID 142172858
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CID 7646754
3-benzyl-2-methyl-6-nitroquinazolin-4-one
CID 1463484
9-benzyl-1,8-dimethyl-3H-purine-2,6-dione
CID 662013
4-benzyl-3-methyl-1,2,4-oxadiazol-5-one
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one (CID 143373161) is 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one is Cc1c(Cl)nc(C)n(Cc2ccccc2)c1=O.
What is the InChIKey of 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one?
The InChIKey is NFYZHOUQSBOTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-12(14)15-10(2)16(13(9)17)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one?
3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one has a molecular weight of 248.71 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 143373161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).