N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

C22H30ClN7O — CID 56699154

IUPACN-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClN7O/c1-16-4-5-18(14-19(16)23)26-22(31)30-12-10-29(11-13-30)21-15-20(24-17(2)25-21)28-8-6-27(3)7-9-28/h4-5,14-15H,6-13H2,1-3H3,(H,26,31)
InChIKeyWXXOLPKQGCRCRW-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.85
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 56699154) has the molecular formula C22H30ClN7O and a molecular weight of 443.98 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID56699154
Molecular FormulaC22H30ClN7O
Molecular Weight443.98 g/mol
Exact Mass443.22
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClN7O/c1-16-4-5-18(14-19(16)23)26-22(31)30-12-10-29(11-13-30)21-15-20(24-17(2)25-21)28-8-6-27(3)7-9-28/h4-5,14-15H,6-13H2,1-3H3,(H,26,31)
InChIKeyWXXOLPKQGCRCRW-UHFFFAOYSA-N
XLogP2.85
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-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-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747897
N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748089
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
N-(3,4-dimethylphenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109366926
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299
N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699057
N-(3-chloro-4-methylphenyl)-4-[6-(dimethylamino)pyridazin-3-yl]piperazine-1-carboxamide
CID 122333978
N-(3-chloro-4-methylphenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362806
6-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112847704
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
N-(3-chloro-4-methylphenyl)-4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carboxamide
CID 50945027

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 56699154) is N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is Cc1nc(N2CCN(C)CC2)cc(N2CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)n1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is WXXOLPKQGCRCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN7O/c1-16-4-5-18(14-19(16)23)26-22(31)30-12-10-29(11-13-30)21-15-20(24-17(2)25-21)28-8-6-27(3)7-9-28/h4-5,14-15H,6-13H2,1-3H3,(H,26,31).
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 443.98 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 56699154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).