N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

C18H20N6O2S — CID 118716417

IUPACN-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIInChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23)
InChIKeyYPAGKZRGNWDPCR-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.56
Rot. Bonds7

About N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (PubChem CID 118716417) has the molecular formula C18H20N6O2S and a molecular weight of 384.47 g/mol. Its IUPAC name is N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
PubChem CID118716417
Molecular FormulaC18H20N6O2S
Molecular Weight384.47 g/mol
Exact Mass384.14
IUPAC NameN-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide
SMILESCNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1
InChIInChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23)
InChIKeyYPAGKZRGNWDPCR-UHFFFAOYSA-N
XLogP2.56
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide (CID 118716417) is N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccccn2)n1.
What is the InChIKey of N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
The InChIKey is YPAGKZRGNWDPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S/c1-19-18-22-16(15-5-3-4-10-20-15)11-17(23-18)21-12-13-6-8-14(9-7-13)24-27(2,25)26/h3-11,24H,12H2,1-2H3,(H2,19,21,22,23).
What are the key properties of N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide?
N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide has a molecular weight of 384.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[2-(methylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 118716417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).