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

C12H9Cl3N2O — CID 135498435

IUPAC5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Cc2c(Cl)cccc2Cl)[nH]c(=O)c1Cl
InChIInChI=1S/C12H9Cl3N2O/c1-6-11(15)12(18)17-10(16-6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,16,17,18)
InChIKeyBRTAKEDQDBCSCH-UHFFFAOYSA-N
MW303.58 g/mol
LogP3.63
Rot. Bonds2

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

5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135498435) has the molecular formula C12H9Cl3N2O and a molecular weight of 303.58 g/mol. Its IUPAC name is 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135498435
Molecular FormulaC12H9Cl3N2O
Molecular Weight303.58 g/mol
Exact Mass301.98
IUPAC Name5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(Cc2c(Cl)cccc2Cl)[nH]c(=O)c1Cl
InChIInChI=1S/C12H9Cl3N2O/c1-6-11(15)12(18)17-10(16-6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,16,17,18)
InChIKeyBRTAKEDQDBCSCH-UHFFFAOYSA-N
XLogP3.63
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-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-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one (CID 135498435) is 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one is Cc1nc(Cc2c(Cl)cccc2Cl)[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is BRTAKEDQDBCSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl3N2O/c1-6-11(15)12(18)17-10(16-6)5-7-8(13)3-2-4-9(7)14/h2-4H,5H2,1H3,(H,16,17,18).
What are the key properties of 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one?
5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 303.58 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(2,6-dichlorophenyl)methyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135498435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).