4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

C16H19N7O2S — CID 68820838

IUPAC4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NCCc1ncc[nH]1
InChIInChI=1S/C16H19N7O2S/c1-11-10-21-16(22-12-2-4-13(5-3-12)26(17,24)25)23-15(11)20-7-6-14-18-8-9-19-14/h2-5,8-10H,6-7H2,1H3,(H,18,19)(H2,17,24,25)(H2,20,21,22,23)
InChIKeyOEUDANUUWVTPHU-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.55
Rot. Bonds7

About 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68820838) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68820838
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NCCc1ncc[nH]1
InChIInChI=1S/C16H19N7O2S/c1-11-10-21-16(22-12-2-4-13(5-3-12)26(17,24)25)23-15(11)20-7-6-14-18-8-9-19-14/h2-5,8-10H,6-7H2,1H3,(H,18,19)(H2,17,24,25)(H2,20,21,22,23)
InChIKeyOEUDANUUWVTPHU-UHFFFAOYSA-N
XLogP1.55
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide (CID 68820838) is 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1NCCc1ncc[nH]1.
What is the InChIKey of 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is OEUDANUUWVTPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-11-10-21-16(22-12-2-4-13(5-3-12)26(17,24)25)23-15(11)20-7-6-14-18-8-9-19-14/h2-5,8-10H,6-7H2,1H3,(H,18,19)(H2,17,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 373.44 g/mol, XLogP of 1.55, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(1H-imidazol-2-yl)ethylamino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68820838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).