1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one

C18H16ClN3O — CID 134290143

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)ccn1Cc1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-13-15(19)8-5-9-16(13)20-18-21-17(23)10-11-22(18)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyJDYFLIASDXGDDB-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.00
Rot. Bonds4

About 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one

1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one (PubChem CID 134290143) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
PubChem CID134290143
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one
SMILESCc1c(Cl)cccc1Nc1nc(=O)ccn1Cc1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-13-15(19)8-5-9-16(13)20-18-21-17(23)10-11-22(18)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21,23)
InChIKeyJDYFLIASDXGDDB-UHFFFAOYSA-N
XLogP4.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-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 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one (CID 134290143) is 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one is Cc1c(Cl)cccc1Nc1nc(=O)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
The InChIKey is JDYFLIASDXGDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-13-15(19)8-5-9-16(13)20-18-21-17(23)10-11-22(18)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21,23).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one?
1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one has a molecular weight of 325.80 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).