5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

C12H8ClF3N2O — CID 135435538

IUPAC5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1Cl
InChIInChI=1S/C12H8ClF3N2O/c1-6-9(13)11(19)18-10(17-6)7-2-4-8(5-3-7)12(14,15)16/h2-5H,1H3,(H,17,18,19)
InChIKeyXPIJPOONKBEUSD-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.42
Rot. Bonds1

About 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one

5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 135435538) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
PubChem CID135435538
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1Cl
InChIInChI=1S/C12H8ClF3N2O/c1-6-9(13)11(19)18-10(17-6)7-2-4-8(5-3-7)12(14,15)16/h2-5H,1H3,(H,17,18,19)
InChIKeyXPIJPOONKBEUSD-UHFFFAOYSA-N
XLogP3.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one (CID 135435538) is 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is Cc1nc(-c2ccc(C(F)(F)F)cc2)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is XPIJPOONKBEUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c1-6-9(13)11(19)18-10(17-6)7-2-4-8(5-3-7)12(14,15)16/h2-5H,1H3,(H,17,18,19).
What are the key properties of 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one?
5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 288.66 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135435538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).