6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one

C13H11Cl3N2O — CID 114584359

IUPAC6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl3N2O/c1-2-12-17-11(16)6-13(19)18(12)7-8-3-4-9(14)10(15)5-8/h3-6H,2,7H2,1H3
InChIKeyDEMLQKHAGOKSAF-UHFFFAOYSA-N
MW317.60 g/mol
LogP3.81
Rot. Bonds3

About 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one

6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one (PubChem CID 114584359) has the molecular formula C13H11Cl3N2O and a molecular weight of 317.60 g/mol. Its IUPAC name is 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one
PubChem CID114584359
Molecular FormulaC13H11Cl3N2O
Molecular Weight317.60 g/mol
Exact Mass315.99
IUPAC Name6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one
SMILESCCc1nc(Cl)cc(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl3N2O/c1-2-12-17-11(16)6-13(19)18(12)7-8-3-4-9(14)10(15)5-8/h3-6H,2,7H2,1H3
InChIKeyDEMLQKHAGOKSAF-UHFFFAOYSA-N
XLogP3.81
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one (CID 114584359) is 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one is CCc1nc(Cl)cc(=O)n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one?
The InChIKey is DEMLQKHAGOKSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O/c1-2-12-17-11(16)6-13(19)18(12)7-8-3-4-9(14)10(15)5-8/h3-6H,2,7H2,1H3.
What are the key properties of 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one?
6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one has a molecular weight of 317.60 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3,4-dichlorophenyl)methyl]-2-ethylpyrimidin-4-one is sourced from PubChem (CID 114584359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).