3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C21H19N7O3S — CID 23648875

IUPAC3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(Oc2cncnc2)cc1
InChIInChI=1S/C21H19N7O3S/c1-14-10-25-21(27-16-3-2-4-19(9-16)32(22,29)30)28-20(14)26-15-5-7-17(8-6-15)31-18-11-23-13-24-12-18/h2-13H,1H3,(H2,22,29,30)(H2,25,26,27,28)
InChIKeyGEJFJJGQCWQBMJ-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.50
Rot. Bonds7

About 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 23648875) has the molecular formula C21H19N7O3S and a molecular weight of 449.50 g/mol. Its IUPAC name is 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID23648875
Molecular FormulaC21H19N7O3S
Molecular Weight449.50 g/mol
Exact Mass449.13
IUPAC Name3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(Oc2cncnc2)cc1
InChIInChI=1S/C21H19N7O3S/c1-14-10-25-21(27-16-3-2-4-19(9-16)32(22,29)30)28-20(14)26-15-5-7-17(8-6-15)31-18-11-23-13-24-12-18/h2-13H,1H3,(H2,22,29,30)(H2,25,26,27,28)
InChIKeyGEJFJJGQCWQBMJ-UHFFFAOYSA-N
XLogP3.50
TPSA145.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 23648875) is 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(Oc2cncnc2)cc1.
What is the InChIKey of 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is GEJFJJGQCWQBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S/c1-14-10-25-21(27-16-3-2-4-19(9-16)32(22,29)30)28-20(14)26-15-5-7-17(8-6-15)31-18-11-23-13-24-12-18/h2-13H,1H3,(H2,22,29,30)(H2,25,26,27,28).
What are the key properties of 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 449.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-(4-pyrimidin-5-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 23648875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).