2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide

C22H23ClN4O — CID 109257599

IUPAC2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1ncc(C(=O)NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H23ClN4O/c1-16(2)27(15-18-6-4-3-5-7-18)22-25-13-19(14-26-22)21(28)24-12-17-8-10-20(23)11-9-17/h3-11,13-14,16H,12,15H2,1-2H3,(H,24,28)
InChIKeyPUMPTWMHQLZAIP-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.47
Rot. Bonds7

About 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide

2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 109257599) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
PubChem CID109257599
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
SMILESCC(C)N(Cc1ccccc1)c1ncc(C(=O)NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C22H23ClN4O/c1-16(2)27(15-18-6-4-3-5-7-18)22-25-13-19(14-26-22)21(28)24-12-17-8-10-20(23)11-9-17/h3-11,13-14,16H,12,15H2,1-2H3,(H,24,28)
InChIKeyPUMPTWMHQLZAIP-UHFFFAOYSA-N
XLogP4.47
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-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

2-[benzyl(propan-2-yl)amino]-N-propylpyrimidine-5-carboxamide
CID 109246544
N-[(4-chlorophenyl)methyl]-2-(N-methylanilino)pyrimidine-5-carboxamide
CID 109257611
6-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-4-carboxamide
CID 109348774
2-(benzylamino)-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide
CID 109255380
2-[benzyl(propan-2-yl)amino]-N-(3-chloro-4-methylphenyl)pyrimidine-5-carboxamide
CID 109263371
N-benzyl-2-[(4-chlorophenyl)methylamino]-N-propan-2-ylpyrimidine-5-carboxamide
CID 109257696
2-[benzyl(propan-2-yl)amino]-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304614
2-[benzyl(methyl)amino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 109256748
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257576
4-amino-2-[benzyl(propan-2-yl)amino]-N-[(4-ethoxyphenyl)methyl]pyrimidine-5-carboxamide
CID 53336289
2-N-benzyl-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide
CID 109086251
N-[(4-chlorophenyl)methyl]-2-(3-methylbutylamino)pyrimidine-5-carboxamide
CID 109257600

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide (CID 109257599) is 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide is CC(C)N(Cc1ccccc1)c1ncc(C(=O)NCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is PUMPTWMHQLZAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-16(2)27(15-18-6-4-3-5-7-18)22-25-13-19(14-26-22)21(28)24-12-17-8-10-20(23)11-9-17/h3-11,13-14,16H,12,15H2,1-2H3,(H,24,28).
What are the key properties of 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide?
2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109257599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).