4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide

C25H23N7O6S — CID 121032404

IUPAC4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)cc3)n2)cc1
InChIInChI=1S/C25H23N7O6S/c1-15-4-6-18(7-5-15)27-24-12-16(2)26-25(29-24)28-19-8-10-20(11-9-19)30-39(37,38)21-13-22(31(33)34)17(3)23(14-21)32(35)36/h4-14,30H,1-3H3,(H2,26,27,28,29)
InChIKeyVYFQZQIOWODXAR-UHFFFAOYSA-N
MW549.57 g/mol
LogP5.51
Rot. Bonds9

About 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide

4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide (PubChem CID 121032404) has the molecular formula C25H23N7O6S and a molecular weight of 549.57 g/mol. Its IUPAC name is 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide
PubChem CID121032404
Molecular FormulaC25H23N7O6S
Molecular Weight549.57 g/mol
Exact Mass549.14
IUPAC Name4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)cc3)n2)cc1
InChIInChI=1S/C25H23N7O6S/c1-15-4-6-18(7-5-15)27-24-12-16(2)26-25(29-24)28-19-8-10-20(11-9-19)30-39(37,38)21-13-22(31(33)34)17(3)23(14-21)32(35)36/h4-14,30H,1-3H3,(H2,26,27,28,29)
InChIKeyVYFQZQIOWODXAR-UHFFFAOYSA-N
XLogP5.51
TPSA182.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.57
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841
4-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478634
6-methyl-2-N,4-N-bis(4-methylphenyl)pyrimidine-2,4-diamine
CID 112927319
5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-nitrobenzenesulfonamide
CID 122297886
5-fluoro-2-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 53048980
4-fluoro-2-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 122286910
4-chloro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478598
1-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122296255
1-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-2-propan-2-ylimidazole-4-sulfonamide
CID 122286920
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide (CID 121032404) is 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide is Cc1ccc(Nc2cc(C)nc(Nc3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c4)cc3)n2)cc1.
What is the InChIKey of 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide?
The InChIKey is VYFQZQIOWODXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O6S/c1-15-4-6-18(7-5-15)27-24-12-16(2)26-25(29-24)28-19-8-10-20(11-9-19)30-39(37,38)21-13-22(31(33)34)17(3)23(14-21)32(35)36/h4-14,30H,1-3H3,(H2,26,27,28,29).
What are the key properties of 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide?
4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide has a molecular weight of 549.57 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 121032404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).