4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one

C13H13ClN2O — CID 136692221

IUPAC4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(-c2cccc(Cl)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C13H13ClN2O/c1-3-11-15-12(8(2)13(17)16-11)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyGRAFBNQCYBERSF-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.96
Rot. Bonds2

About 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one

4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 136692221) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
PubChem CID136692221
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one
SMILESCCc1nc(-c2cccc(Cl)c2)c(C)c(=O)[nH]1
InChIInChI=1S/C13H13ClN2O/c1-3-11-15-12(8(2)13(17)16-11)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyGRAFBNQCYBERSF-UHFFFAOYSA-N
XLogP2.96
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one (CID 136692221) is 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one is CCc1nc(-c2cccc(Cl)c2)c(C)c(=O)[nH]1.
What is the InChIKey of 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is GRAFBNQCYBERSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-3-11-15-12(8(2)13(17)16-11)9-5-4-6-10(14)7-9/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one?
4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 248.71 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-ethyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136692221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).