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

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Related Compounds

2-N-(3,4-dichlorophenyl)-5-N-dimethylphosphoryl-4-N-methylpyrimidine-2,4,5-triamine
CID 21077439
N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]butane-1-sulfonamide
CID 21077438
N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659217
N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
CID 142899026
N-[2-(3,4-dichloroanilino)-4-(methylamino)pyrimidin-5-yl]-N-methylsulfonylmethanesulfonamide
CID 21077436
5-N-methyl-2-N-phenylpyrimidine-2,4,5-triamine
CID 175235509
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491615
5-chloro-4-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 71458913
4-(methylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 67678363
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446

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).