5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one

C13H11Cl3N2O — CID 135723857

IUPAC5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(C(Cl)Cl)[nH]c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl3N2O/c1-2-9-10(7-3-5-8(14)6-4-7)13(19)18-12(17-9)11(15)16/h3-6,11H,2H2,1H3,(H,17,18,19)
InChIKeyLBBYACMTFMSGPJ-UHFFFAOYSA-N
MW317.60 g/mol
LogP4.13
Rot. Bonds3

About 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one

5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one (PubChem CID 135723857) has the molecular formula C13H11Cl3N2O and a molecular weight of 317.60 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one
PubChem CID135723857
Molecular FormulaC13H11Cl3N2O
Molecular Weight317.60 g/mol
Exact Mass315.99
IUPAC Name5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(C(Cl)Cl)[nH]c(=O)c1-c1ccc(Cl)cc1
InChIInChI=1S/C13H11Cl3N2O/c1-2-9-10(7-3-5-8(14)6-4-7)13(19)18-12(17-9)11(15)16/h3-6,11H,2H2,1H3,(H,17,18,19)
InChIKeyLBBYACMTFMSGPJ-UHFFFAOYSA-N
XLogP4.13
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one (CID 135723857) is 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one is CCc1nc(C(Cl)Cl)[nH]c(=O)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is LBBYACMTFMSGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl3N2O/c1-2-9-10(7-3-5-8(14)6-4-7)13(19)18-12(17-9)11(15)16/h3-6,11H,2H2,1H3,(H,17,18,19).
What are the key properties of 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one?
5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 317.60 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2-(dichloromethyl)-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135723857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).