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

C16H18Cl2N2OS — CID 135402784

IUPAC4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C16H18Cl2N2OS/c1-9(2)8-22-16-19-14(10(3)15(21)20-16)7-11-12(17)5-4-6-13(11)18/h4-6,9H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyUGZFCHOGFAEXKF-UHFFFAOYSA-N
MW357.31 g/mol
LogP4.72
Rot. Bonds5

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

4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135402784) has the molecular formula C16H18Cl2N2OS and a molecular weight of 357.31 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135402784
Molecular FormulaC16H18Cl2N2OS
Molecular Weight357.31 g/mol
Exact Mass356.05
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C16H18Cl2N2OS/c1-9(2)8-22-16-19-14(10(3)15(21)20-16)7-11-12(17)5-4-6-13(11)18/h4-6,9H,7-8H2,1-3H3,(H,19,20,21)
InChIKeyUGZFCHOGFAEXKF-UHFFFAOYSA-N
XLogP4.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-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 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 135402784) is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(C)C)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is UGZFCHOGFAEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2OS/c1-9(2)8-22-16-19-14(10(3)15(21)20-16)7-11-12(17)5-4-6-13(11)18/h4-6,9H,7-8H2,1-3H3,(H,19,20,21).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 357.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).