[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone

C23H24N6O3 — CID 46267925

IUPAC[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc(C)n2)cc1
InChIInChI=1S/C23H24N6O3/c1-16-7-9-18(10-8-16)26-21-15-22(25-17(2)24-21)27-11-13-28(14-12-27)23(30)19-5-3-4-6-20(19)29(31)32/h3-10,15H,11-14H2,1-2H3,(H,24,25,26)
InChIKeySXQYXJVGAHRTPP-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.71
Rot. Bonds5

About [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone

[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone (PubChem CID 46267925) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
PubChem CID46267925
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
SMILESCc1ccc(Nc2cc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc(C)n2)cc1
InChIInChI=1S/C23H24N6O3/c1-16-7-9-18(10-8-16)26-21-15-22(25-17(2)24-21)27-11-13-28(14-12-27)23(30)19-5-3-4-6-20(19)29(31)32/h3-10,15H,11-14H2,1-2H3,(H,24,25,26)
InChIKeySXQYXJVGAHRTPP-UHFFFAOYSA-N
XLogP3.71
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone 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-chlorophenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50748493
N-[4-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-2-nitrobenzamide
CID 46267969
(2,5-dimethylphenyl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348584
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348603
3-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazine-1-carbonyl]chromen-2-one
CID 20896350
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 122345301
furan-2-yl-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 46267932
(2-methylimidazo[1,2-a]pyridin-3-yl)-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122348701
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748323
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-quinoxalin-6-ylmethanone
CID 122348779
3-methyl-1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]butan-1-one
CID 50748360
1-[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 122348587

Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone (CID 46267925) is [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone is Cc1ccc(Nc2cc(N3CCN(C(=O)c4ccccc4[N+](=O)[O-])CC3)nc(C)n2)cc1.
What is the InChIKey of [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is SXQYXJVGAHRTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-16-7-9-18(10-8-16)26-21-15-22(25-17(2)24-21)27-11-13-28(14-12-27)23(30)19-5-3-4-6-20(19)29(31)32/h3-10,15H,11-14H2,1-2H3,(H,24,25,26).
What are the key properties of [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone?
[4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 432.48 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 46267925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).