N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

C23H32N6O — CID 50748089

IUPACN-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C23H32N6O/c1-17-7-8-20(15-18(17)2)26-23(30)29-13-11-28(12-14-29)22-16-21(24-19(3)25-22)27-9-5-4-6-10-27/h7-8,15-16H,4-6,9-14H2,1-3H3,(H,26,30)
InChIKeyDHEFZIAEBVOODF-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.75
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide

N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (PubChem CID 50748089) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
PubChem CID50748089
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC NameN-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C23H32N6O/c1-17-7-8-20(15-18(17)2)26-23(30)29-13-11-28(12-14-29)22-16-21(24-19(3)25-22)27-9-5-4-6-10-27/h7-8,15-16H,4-6,9-14H2,1-3H3,(H,26,30)
InChIKeyDHEFZIAEBVOODF-UHFFFAOYSA-N
XLogP3.75
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dimethylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 50747897
N-(3-chlorophenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001299
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50748059
N-(3,4-dimethylphenyl)piperidine-1-carboxamide
CID 4216629
N-(3-chloro-4-methylphenyl)-4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56699154
N-(2-methylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 47001194
N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50753236
N-(3-chloro-4-methylphenyl)-4-(6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56921239
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
4-(2,6-dimethylphenyl)-N-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111667
N-(2,4-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 56919621

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide (CID 50748089) is N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
The InChIKey is DHEFZIAEBVOODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O/c1-17-7-8-20(15-18(17)2)26-23(30)29-13-11-28(12-14-29)22-16-21(24-19(3)25-22)27-9-5-4-6-10-27/h7-8,15-16H,4-6,9-14H2,1-3H3,(H,26,30).
What are the key properties of N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide?
N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 50748089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).