2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H10ClF3N2O — CID 137179302

IUPAC2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC=CCc1c(C(F)(F)F)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H10ClF3N2O/c1-2-3-10-11(14(16,17)18)19-12(20-13(10)21)8-4-6-9(15)7-5-8/h2,4-7H,1,3H2,(H,19,20,21)
InChIKeyWJCQPMMYKVPCKY-UHFFFAOYSA-N
MW314.69 g/mol
LogP3.84
Rot. Bonds3

About 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137179302) has the molecular formula C14H10ClF3N2O and a molecular weight of 314.69 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137179302
Molecular FormulaC14H10ClF3N2O
Molecular Weight314.69 g/mol
Exact Mass314.04
IUPAC Name2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESC=CCc1c(C(F)(F)F)nc(-c2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C14H10ClF3N2O/c1-2-3-10-11(14(16,17)18)19-12(20-13(10)21)8-4-6-9(15)7-5-8/h2,4-7H,1,3H2,(H,19,20,21)
InChIKeyWJCQPMMYKVPCKY-UHFFFAOYSA-N
XLogP3.84
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.69
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137179302) is 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is C=CCc1c(C(F)(F)F)nc(-c2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is WJCQPMMYKVPCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O/c1-2-3-10-11(14(16,17)18)19-12(20-13(10)21)8-4-6-9(15)7-5-8/h2,4-7H,1,3H2,(H,19,20,21).
What are the key properties of 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 314.69 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-prop-2-enyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137179302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).