2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one

C13H14ClN3O — CID 136740952

IUPAC2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H14ClN3O/c1-3-11-8(2)15-13(17-12(11)18)16-10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyYRPRSJVQRBZPKG-UHFFFAOYSA-N
MW263.73 g/mol
LogP3.04
Rot. Bonds3

About 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one

2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136740952) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136740952
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(Nc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C13H14ClN3O/c1-3-11-8(2)15-13(17-12(11)18)16-10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H2,15,16,17,18)
InChIKeyYRPRSJVQRBZPKG-UHFFFAOYSA-N
XLogP3.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 136740952) is 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(Nc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is YRPRSJVQRBZPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-3-11-8(2)15-13(17-12(11)18)16-10-6-4-9(14)5-7-10/h4-7H,3H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 263.73 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136740952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).