1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile

C19H15ClN4O — CID 134290271

IUPAC1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C#N)cn1Cc1ccccc1
InChIInChI=1S/C19H15ClN4O/c1-13-16(20)8-5-9-17(13)22-19-23-18(25)15(10-21)12-24(19)11-14-6-3-2-4-7-14/h2-9,12H,11H2,1H3,(H,22,23,25)
InChIKeyJLWLGRJMRXREGX-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.87
Rot. Bonds4

About 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile

1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile (PubChem CID 134290271) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
PubChem CID134290271
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile
SMILESCc1c(Cl)cccc1Nc1nc(=O)c(C#N)cn1Cc1ccccc1
InChIInChI=1S/C19H15ClN4O/c1-13-16(20)8-5-9-17(13)22-19-23-18(25)15(10-21)12-24(19)11-14-6-3-2-4-7-14/h2-9,12H,11H2,1H3,(H,22,23,25)
InChIKeyJLWLGRJMRXREGX-UHFFFAOYSA-N
XLogP3.87
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile 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)-4-oxopyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile (CID 134290271) is 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile is Cc1c(Cl)cccc1Nc1nc(=O)c(C#N)cn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile?
The InChIKey is JLWLGRJMRXREGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-13-16(20)8-5-9-17(13)22-19-23-18(25)15(10-21)12-24(19)11-14-6-3-2-4-7-14/h2-9,12H,11H2,1H3,(H,22,23,25).
What are the key properties of 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile?
1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile has a molecular weight of 350.81 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-chloro-2-methylanilino)-4-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 134290271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).