3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide

C16H18N6O2S2 — CID 11661098

IUPAC3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1
InChIInChI=1S/C16H18N6O2S2/c1-3-19-26(23,24)12-6-4-5-11(9-12)21-16-18-8-7-13(22-16)14-10(2)20-15(17)25-14/h4-9,19H,3H2,1-2H3,(H2,17,20)(H,18,21,22)
InChIKeyWZGHCPBEOCOZJD-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.53
Rot. Bonds6

About 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide

3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide (PubChem CID 11661098) has the molecular formula C16H18N6O2S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide
PubChem CID11661098
Molecular FormulaC16H18N6O2S2
Molecular Weight390.49 g/mol
Exact Mass390.09
IUPAC Name3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1
InChIInChI=1S/C16H18N6O2S2/c1-3-19-26(23,24)12-6-4-5-11(9-12)21-16-18-8-7-13(22-16)14-10(2)20-15(17)25-14/h4-9,19H,3H2,1-2H3,(H2,17,20)(H,18,21,22)
InChIKeyWZGHCPBEOCOZJD-UHFFFAOYSA-N
XLogP2.53
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide?
The IUPAC name of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide (CID 11661098) is 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide?
The canonical SMILES for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1cccc(Nc2nccc(-c3sc(N)nc3C)n2)c1.
What is the InChIKey of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide?
The InChIKey is WZGHCPBEOCOZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2S2/c1-3-19-26(23,24)12-6-4-5-11(9-12)21-16-18-8-7-13(22-16)14-10(2)20-15(17)25-14/h4-9,19H,3H2,1-2H3,(H2,17,20)(H,18,21,22).
What are the key properties of 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide?
3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide has a molecular weight of 390.49 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 11661098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).