2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide

C20H26N6O4S — CID 176858344

IUPAC2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(C)=O)CC2C)nc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H26N6O4S/c1-13-12-25(14(2)27)9-10-26(13)20-22-11-15(19(28)21-3)18(24-20)23-16-7-5-6-8-17(16)31(4,29)30/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,28)(H,22,23,24)
InChIKeyZSRYIQGEVSBZFC-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.04
Rot. Bonds5

About 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide

2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide (PubChem CID 176858344) has the molecular formula C20H26N6O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
PubChem CID176858344
Molecular FormulaC20H26N6O4S
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(N2CCN(C(C)=O)CC2C)nc1Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H26N6O4S/c1-13-12-25(14(2)27)9-10-26(13)20-22-11-15(19(28)21-3)18(24-20)23-16-7-5-6-8-17(16)31(4,29)30/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,28)(H,22,23,24)
InChIKeyZSRYIQGEVSBZFC-UHFFFAOYSA-N
XLogP1.04
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-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

2-(4-acetyl-2-methylpiperazin-1-yl)-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide
CID 176858343
1-[(3R)-4-(5-tert-butylpyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
CID 167420915
1-[(3R)-4-(5-bromopyrimidin-2-yl)-3-methylpiperazin-1-yl]ethanone
CID 122617208
4-[3-(5-fluoropyrimidin-2-yl)-2-methoxyanilino]-N-methyl-2-(2-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 176858309
tert-butyl (3S)-4-(5-chloro-4-methylsulfonylpyrimidin-2-yl)-3-methylpiperazine-1-carboxylate
CID 163367790
ethyl 1-[4-(2-methoxyanilino)-5-(methylcarbamoyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 176858297
1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 99867847
1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91017410
1-[4-(3-methyl-4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110741110
2-chloro-N-methyl-4-(2-methylanilino)pyrimidine-5-carboxamide
CID 118462020
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
2-chloro-4-(2-methoxyanilino)-N-methylpyrimidine-5-carboxamide
CID 170754075

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide (CID 176858344) is 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide is CNC(=O)c1cnc(N2CCN(C(C)=O)CC2C)nc1Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide?
The InChIKey is ZSRYIQGEVSBZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S/c1-13-12-25(14(2)27)9-10-26(13)20-22-11-15(19(28)21-3)18(24-20)23-16-7-5-6-8-17(16)31(4,29)30/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,28)(H,22,23,24).
What are the key properties of 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide?
2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methylpiperazin-1-yl)-N-methyl-4-(2-methylsulfonylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 176858344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).