5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H9Cl2F3N2O — CID 137079386

IUPAC5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C13H9Cl2F3N2O/c1-6-19-11(13(16,17)18)8(12(21)20-6)4-7-2-3-9(14)10(15)5-7/h2-3,5H,4H2,1H3,(H,19,20,21)
InChIKeyFORWRHIJCQZQCE-UHFFFAOYSA-N
MW337.13 g/mol
LogP3.99
Rot. Bonds2

About 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 137079386) has the molecular formula C13H9Cl2F3N2O and a molecular weight of 337.13 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID137079386
Molecular FormulaC13H9Cl2F3N2O
Molecular Weight337.13 g/mol
Exact Mass336.00
IUPAC Name5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C13H9Cl2F3N2O/c1-6-19-11(13(16,17)18)8(12(21)20-6)4-7-2-3-9(14)10(15)5-7/h2-3,5H,4H2,1H3,(H,19,20,21)
InChIKeyFORWRHIJCQZQCE-UHFFFAOYSA-N
XLogP3.99
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.13
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 137079386) is 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nc(C(F)(F)F)c(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is FORWRHIJCQZQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O/c1-6-19-11(13(16,17)18)8(12(21)20-6)4-7-2-3-9(14)10(15)5-7/h2-3,5H,4H2,1H3,(H,19,20,21).
What are the key properties of 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 337.13 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methyl]-2-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137079386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).