N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide

C22H23ClN4O — CID 112846465

IUPACN-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2cccc(Cl)c2)cc(C(=O)N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-8-5-4-6-9-17)22(28)20-13-21(25-16(3)24-20)26-19-11-7-10-18(23)12-19/h4-13,15H,14H2,1-3H3,(H,24,25,26)
InChIKeyDVPLWHGKOIZFNM-UHFFFAOYSA-N
MW394.91 g/mol
LogP5.23
Rot. Bonds6

About N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide

N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 112846465) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
PubChem CID112846465
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
SMILESCc1nc(Nc2cccc(Cl)c2)cc(C(=O)N(Cc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H23ClN4O/c1-15(2)27(14-17-8-5-4-6-9-17)22(28)20-13-21(25-16(3)24-20)26-19-11-7-10-18(23)12-19/h4-13,15H,14H2,1-3H3,(H,24,25,26)
InChIKeyDVPLWHGKOIZFNM-UHFFFAOYSA-N
XLogP5.23
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-6-(cyclopropylamino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360842
6-[benzyl(propan-2-yl)amino]-N-(3-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112846435
6-anilino-N-benzyl-N-propan-2-ylpyridazine-3-carboxamide
CID 109125118
N-benzyl-6-(3-cyanoanilino)-N-propan-2-ylpyridazine-3-carboxamide
CID 109125140
6-N-benzyl-2-N-(3-fluorophenyl)-6-N-propan-2-ylpyridine-2,6-dicarboxamide
CID 109099326
6-(3,5-dichloroanilino)-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 112848621
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875777
N-benzyl-6-(3-chloro-2-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 109369504
N-(3-chlorophenyl)-6-(3-fluoroanilino)-2-methylpyrimidine-4-carboxamide
CID 112850112
6-(3-chloroanilino)-N-(4-fluorophenyl)-2-methylpyrimidine-4-carboxamide
CID 112849930
6-(3-chloroanilino)-N-cyclohexyl-2-methylpyrimidine-4-carboxamide
CID 109364026
N-benzyl-6-(4-methoxyanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 109369513

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide (CID 112846465) is N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide is Cc1nc(Nc2cccc(Cl)c2)cc(C(=O)N(Cc2ccccc2)C(C)C)n1.
What is the InChIKey of N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is DVPLWHGKOIZFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-15(2)27(14-17-8-5-4-6-9-17)22(28)20-13-21(25-16(3)24-20)26-19-11-7-10-18(23)12-19/h4-13,15H,14H2,1-3H3,(H,24,25,26).
What are the key properties of N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide?
N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-(3-chloroanilino)-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 112846465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).