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

C25H30N6O — CID 53047710

IUPACN-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)n2)cc1
InChIInChI=1S/C25H30N6O/c1-17-5-8-21(9-6-17)27-24-26-20(4)16-23(29-24)30-11-13-31(14-12-30)25(32)28-22-10-7-18(2)15-19(22)3/h5-10,15-16H,11-14H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyJHGMMIBUMNFEDN-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.81
Rot. Bonds4

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

N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 53047710) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID53047710
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC NameN-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)n2)cc1
InChIInChI=1S/C25H30N6O/c1-17-5-8-21(9-6-17)27-24-26-20(4)16-23(29-24)30-11-13-31(14-12-30)25(32)28-22-10-7-18(2)15-19(22)3/h5-10,15-16H,11-14H2,1-4H3,(H,28,32)(H,26,27,29)
InChIKeyJHGMMIBUMNFEDN-UHFFFAOYSA-N
XLogP4.81
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-dimethylphenyl)-4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 121032031
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
tert-butyl 4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 122624197
3-cyclopentyl-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 122348357
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 122348463
furan-2-yl-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 53047675
4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-2-amine
CID 53047743
1-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113194155
(E)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 122348483
1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 122348431
2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090324

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide (CID 53047710) is N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc(C)cc4C)CC3)n2)cc1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is JHGMMIBUMNFEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c1-17-5-8-21(9-6-17)27-24-26-20(4)16-23(29-24)30-11-13-31(14-12-30)25(32)28-22-10-7-18(2)15-19(22)3/h5-10,15-16H,11-14H2,1-4H3,(H,28,32)(H,26,27,29).
What are the key properties of N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide?
N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 430.56 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 53047710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).