N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide

C13H18N6O2S — CID 145360463

IUPACN-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCNc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1NC
InChIInChI=1S/C13H18N6O2S/c1-14-11-8-16-13(18-12(11)15-2)17-9-4-6-10(7-5-9)19-22(3,20)21/h4-8,14,19H,1-3H3,(H2,15,16,17,18)
InChIKeyXKNAKUPOJLISAT-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.68
Rot. Bonds6

About N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide

N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (PubChem CID 145360463) has the molecular formula C13H18N6O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
PubChem CID145360463
Molecular FormulaC13H18N6O2S
Molecular Weight322.39 g/mol
Exact Mass322.12
IUPAC NameN-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide
SMILESCNc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1NC
InChIInChI=1S/C13H18N6O2S/c1-14-11-8-16-13(18-12(11)15-2)17-9-4-6-10(7-5-9)19-22(3,20)21/h4-8,14,19H,1-3H3,(H2,15,16,17,18)
InChIKeyXKNAKUPOJLISAT-UHFFFAOYSA-N
XLogP1.68
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide (CID 145360463) is N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is CNc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1NC.
What is the InChIKey of N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
The InChIKey is XKNAKUPOJLISAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2S/c1-14-11-8-16-13(18-12(11)15-2)17-9-4-6-10(7-5-9)19-22(3,20)21/h4-8,14,19H,1-3H3,(H2,15,16,17,18).
What are the key properties of N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide?
N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide has a molecular weight of 322.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,5-bis(methylamino)pyrimidin-2-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 145360463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).