3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

C18H19N5O3S — CID 53328423

IUPAC3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)cc3)ncn2)c1
InChIInChI=1S/C18H19N5O3S/c1-19-27(24,25)16-5-3-4-14(10-16)23-18-11-17(20-12-21-18)22-13-6-8-15(26-2)9-7-13/h3-12,19H,1-2H3,(H2,20,21,22,23)
InChIKeyXRJNUQHGIRWPFP-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.88
Rot. Bonds7

About 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide

3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 53328423) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
PubChem CID53328423
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)cc3)ncn2)c1
InChIInChI=1S/C18H19N5O3S/c1-19-27(24,25)16-5-3-4-14(10-16)23-18-11-17(20-12-21-18)22-13-6-8-15(26-2)9-7-13/h3-12,19H,1-2H3,(H2,20,21,22,23)
InChIKeyXRJNUQHGIRWPFP-UHFFFAOYSA-N
XLogP2.88
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide (CID 53328423) is 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc(OC)cc3)ncn2)c1.
What is the InChIKey of 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is XRJNUQHGIRWPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-19-27(24,25)16-5-3-4-14(10-16)23-18-11-17(20-12-21-18)22-13-6-8-15(26-2)9-7-13/h3-12,19H,1-2H3,(H2,20,21,22,23).
What are the key properties of 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide?
3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 385.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 53328423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).