4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C20H21N5O4S — CID 52675329

IUPAC4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H21N5O4S/c1-14-6-8-18(9-7-14)30(28,29)22-11-10-21-19-12-15(2)23-20(24-19)16-4-3-5-17(13-16)25(26)27/h3-9,12-13,22H,10-11H2,1-2H3,(H,21,23,24)
InChIKeyZYUBXMLUYBGMAV-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.06
Rot. Bonds8

About 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 52675329) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID52675329
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC Name4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNc2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H21N5O4S/c1-14-6-8-18(9-7-14)30(28,29)22-11-10-21-19-12-15(2)23-20(24-19)16-4-3-5-17(13-16)25(26)27/h3-9,12-13,22H,10-11H2,1-2H3,(H,21,23,24)
InChIKeyZYUBXMLUYBGMAV-UHFFFAOYSA-N
XLogP3.06
TPSA127.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide 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

N'-methyl-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]-N'-propan-2-ylethane-1,2-diamine
CID 133301357
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
6-methyl-2-(3-nitrophenyl)-N-(2-pyridin-3-ylethyl)pyrimidin-4-amine
CID 47053519
6-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735395
methyl 2-methyl-3-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]propanoate
CID 133301364
6-methyl-2-(3-nitrophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidin-4-amine
CID 47053364
(2S)-3-methoxy-2-methyl-1-N-[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]propane-1,2-diamine
CID 95769196
6-methyl-2-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)pyrimidin-4-amine
CID 133278104
6-ethyl-2-(3-nitrophenyl)-N-propylpyrimidin-4-amine
CID 62192344
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133301310
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
N-[(2-methoxy-3-pyridinyl)methyl]-6-methyl-2-(3-nitrophenyl)pyrimidin-4-amine
CID 55735453

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 52675329) is 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNc2cc(C)nc(-c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is ZYUBXMLUYBGMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-14-6-8-18(9-7-14)30(28,29)22-11-10-21-19-12-15(2)23-20(24-19)16-4-3-5-17(13-16)25(26)27/h3-9,12-13,22H,10-11H2,1-2H3,(H,21,23,24).
What are the key properties of 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 427.49 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 52675329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).