2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one

C13H12ClFN2O — CID 123731880

IUPAC2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one
SMILESCc1nc(-c2cccc(Cl)c2F)n(C)c(=O)c1C
InChIInChI=1S/C13H12ClFN2O/c1-7-8(2)16-12(17(3)13(7)18)9-5-4-6-10(14)11(9)15/h4-6H,1-3H3
InChIKeyMNCUHMQIWVRPHN-UHFFFAOYSA-N
MW266.70 g/mol
LogP2.86
Rot. Bonds1

About 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one

2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one (PubChem CID 123731880) has the molecular formula C13H12ClFN2O and a molecular weight of 266.70 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one
PubChem CID123731880
Molecular FormulaC13H12ClFN2O
Molecular Weight266.70 g/mol
Exact Mass266.06
IUPAC Name2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one
SMILESCc1nc(-c2cccc(Cl)c2F)n(C)c(=O)c1C
InChIInChI=1S/C13H12ClFN2O/c1-7-8(2)16-12(17(3)13(7)18)9-5-4-6-10(14)11(9)15/h4-6H,1-3H3
InChIKeyMNCUHMQIWVRPHN-UHFFFAOYSA-N
XLogP2.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.70
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one (CID 123731880) is 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one is Cc1nc(-c2cccc(Cl)c2F)n(C)c(=O)c1C.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one?
The InChIKey is MNCUHMQIWVRPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O/c1-7-8(2)16-12(17(3)13(7)18)9-5-4-6-10(14)11(9)15/h4-6H,1-3H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one?
2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one has a molecular weight of 266.70 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3,5,6-trimethylpyrimidin-4-one is sourced from PubChem (CID 123731880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).