4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one

C12H9ClF2N2O — CID 175606783

IUPAC4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)c2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C12H9ClF2N2O/c1-7-16-10(6-11(18)17-7)12(14,15)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17,18)
InChIKeyRLFAIUICULFDBH-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.87
Rot. Bonds2

About 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one

4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 175606783) has the molecular formula C12H9ClF2N2O and a molecular weight of 270.67 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID175606783
Molecular FormulaC12H9ClF2N2O
Molecular Weight270.67 g/mol
Exact Mass270.04
IUPAC Name4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)c2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C12H9ClF2N2O/c1-7-16-10(6-11(18)17-7)12(14,15)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17,18)
InChIKeyRLFAIUICULFDBH-UHFFFAOYSA-N
XLogP2.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one (CID 175606783) is 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C(F)(F)c2ccc(Cl)cc2)cc(=O)[nH]1.
What is the InChIKey of 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is RLFAIUICULFDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O/c1-7-16-10(6-11(18)17-7)12(14,15)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,16,17,18).
What are the key properties of 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one?
4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 270.67 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 175606783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).