4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide

C14H15N5O2S — CID 58891102

IUPAC4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1C
InChIInChI=1S/C14H15N5O2S/c1-3-8-16-13-10(2)9-17-14(19-13)18-11-4-6-12(7-5-11)22(15,20)21/h1,4-7,9H,8H2,2H3,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyVQBXAPSEVNDNTL-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.22
Rot. Bonds5

About 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 58891102) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID58891102
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Name4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESC#CCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1C
InChIInChI=1S/C14H15N5O2S/c1-3-8-16-13-10(2)9-17-14(19-13)18-11-4-6-12(7-5-11)22(15,20)21/h1,4-7,9H,8H2,2H3,(H2,15,20,21)(H2,16,17,18,19)
InChIKeyVQBXAPSEVNDNTL-UHFFFAOYSA-N
XLogP1.22
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-imidazol-1-ylethylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820842
4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 68820838
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[[4-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 58890940
4-[[5-fluoro-4-[4-(prop-2-ynylsulfamoylmethyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87757838
2-methyl-5-[[5-methyl-2-(4-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 25070977
4-[[5-fluoro-4-(4-prop-2-ynoxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648652
4-[[5-methyl-4-[(1-methylindazol-5-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67047282
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
4-[[5-methyl-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 67046818
4-[2-[[5-bromo-2-(4-methylsulfonylanilino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 142898984
4-[[5-bromo-4-[(4-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58890907

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 58891102) is 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide is C#CCNc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1C.
What is the InChIKey of 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VQBXAPSEVNDNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-3-8-16-13-10(2)9-17-14(19-13)18-11-4-6-12(7-5-11)22(15,20)21/h1,4-7,9H,8H2,2H3,(H2,15,20,21)(H2,16,17,18,19).
What are the key properties of 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 317.37 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-4-(prop-2-ynylamino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58891102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).