5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide

C19H23N5O2S2 — CID 122325163

IUPAC5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(C)s3)n2)cc1
InChIInChI=1S/C19H23N5O2S2/c1-13-4-7-16(8-5-13)23-17-12-14(2)22-19(24-17)20-10-11-21-28(25,26)18-9-6-15(3)27-18/h4-9,12,21H,10-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyOUHSMGIWXLLPMQ-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.60
Rot. Bonds8

About 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide

5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide (PubChem CID 122325163) has the molecular formula C19H23N5O2S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
PubChem CID122325163
Molecular FormulaC19H23N5O2S2
Molecular Weight417.56 g/mol
Exact Mass417.13
IUPAC Name5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
SMILESCc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(C)s3)n2)cc1
InChIInChI=1S/C19H23N5O2S2/c1-13-4-7-16(8-5-13)23-17-12-14(2)22-19(24-17)20-10-11-21-28(25,26)18-9-6-15(3)27-18/h4-9,12,21H,10-11H2,1-3H3,(H2,20,22,23,24)
InChIKeyOUHSMGIWXLLPMQ-UHFFFAOYSA-N
XLogP3.60
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122296217
5-ethyl-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122294759
4-amino-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138647386
2-chloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 122324963
6-methyl-4-N-(4-methylphenyl)-2-N-propylpyrimidine-2,4-diamine
CID 80762323
6-(dimethylamino)-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 138646923
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122287141
N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122325254
5-methyl-N-[2-[(6-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133395402
6-methyl-2-N-(3-methylbutyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112925268
5-chloro-N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-sulfonamide
CID 122325526
4-bromo-N-[2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075443

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide (CID 122325163) is 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide is Cc1ccc(Nc2cc(C)nc(NCCNS(=O)(=O)c3ccc(C)s3)n2)cc1.
What is the InChIKey of 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
The InChIKey is OUHSMGIWXLLPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S2/c1-13-4-7-16(8-5-13)23-17-12-14(2)22-19(24-17)20-10-11-21-28(25,26)18-9-6-15(3)27-18/h4-9,12,21H,10-11H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide?
5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide has a molecular weight of 417.56 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 122325163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).