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

C23H33N7O — CID 50747897

IUPACN-(3,4-dimethylphenyl)-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(C)c3)CC2)n1
InChIInChI=1S/C23H33N7O/c1-17-5-6-20(15-18(17)2)26-23(31)30-13-11-29(12-14-30)22-16-21(24-19(3)25-22)28-9-7-27(4)8-10-28/h5-6,15-16H,7-14H2,1-4H3,(H,26,31)
InChIKeyYQXGAGPSDKCCAE-UHFFFAOYSA-N
MW423.57 g/mol
LogP2.51
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 50747897) has the molecular formula C23H33N7O and a molecular weight of 423.57 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID50747897
Molecular FormulaC23H33N7O
Molecular Weight423.57 g/mol
Exact Mass423.27
IUPAC NameN-(3,4-dimethylphenyl)-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(C)c3)CC2)n1
InChIInChI=1S/C23H33N7O/c1-17-5-6-20(15-18(17)2)26-23(31)30-13-11-29(12-14-30)22-16-21(24-19(3)25-22)28-9-7-27(4)8-10-28/h5-6,15-16H,7-14H2,1-4H3,(H,26,31)
InChIKeyYQXGAGPSDKCCAE-UHFFFAOYSA-N
XLogP2.51
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748089
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-fluoro-4-methylphenyl)-4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47000911
N-(4-methylphenyl)-4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122342274
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
4-(2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111667
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299
N-(1,3-benzodioxol-5-yl)-4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50947655
N-(5-chloro-2,4-dimethoxyphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699057
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide (CID 50747897) is N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-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(C)c3)CC2)n1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is YQXGAGPSDKCCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O/c1-17-5-6-20(15-18(17)2)26-23(31)30-13-11-29(12-14-30)22-16-21(24-19(3)25-22)28-9-7-27(4)8-10-28/h5-6,15-16H,7-14H2,1-4H3,(H,26,31).
What are the key properties of N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 423.57 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 50747897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).