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

C20H24N6O2S — CID 138647386

IUPAC4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C20H24N6O2S/c1-14-3-7-17(8-4-14)25-19-13-15(2)24-20(26-19)22-11-12-23-29(27,28)18-9-5-16(21)6-10-18/h3-10,13,23H,11-12,21H2,1-2H3,(H2,22,24,25,26)
InChIKeySMOZOXNXUJWCDP-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.81
Rot. Bonds8

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

4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (PubChem CID 138647386) has the molecular formula C20H24N6O2S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
PubChem CID138647386
Molecular FormulaC20H24N6O2S
Molecular Weight412.52 g/mol
Exact Mass412.17
IUPAC Name4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(N)cc3)n2)cc1
InChIInChI=1S/C20H24N6O2S/c1-14-3-7-17(8-4-14)25-19-13-15(2)24-20(26-19)22-11-12-23-29(27,28)18-9-5-16(21)6-10-18/h3-10,13,23H,11-12,21H2,1-2H3,(H2,22,24,25,26)
InChIKeySMOZOXNXUJWCDP-UHFFFAOYSA-N
XLogP2.81
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443
2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122324963
5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325163
N-[2-[[4-(4-fluoroanilino)-6-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 145171436
6-methyl-4-N-(4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762323
3,5-difluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294776
3-chloro-4-fluoro-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122294762
6-methyl-2-N-(3-methylbutyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112925268
2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl acetate;hydrochloride
CID 24766735
4-fluoro-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27505841

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide (CID 138647386) is 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is Cc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(N)cc3)n2)cc1.
What is the InChIKey of 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is SMOZOXNXUJWCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2S/c1-14-3-7-17(8-4-14)25-19-13-15(2)24-20(26-19)22-11-12-23-29(27,28)18-9-5-16(21)6-10-18/h3-10,13,23H,11-12,21H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide?
4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 412.52 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 138647386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).