N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide

C18H18N4O2S — CID 67252155

IUPACN-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(Nc2cc(-c3ccccc3)ncn2)c1
InChIInChI=1S/C18H18N4O2S/c1-25(23,24)21-12-14-6-5-9-16(10-14)22-18-11-17(19-13-20-18)15-7-3-2-4-8-15/h2-11,13,21H,12H2,1H3,(H,19,20,22)
InChIKeyRMUQHDIETRMPPY-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.94
Rot. Bonds6

About N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide

N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide (PubChem CID 67252155) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
PubChem CID67252155
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(Nc2cc(-c3ccccc3)ncn2)c1
InChIInChI=1S/C18H18N4O2S/c1-25(23,24)21-12-14-6-5-9-16(10-14)22-18-11-17(19-13-20-18)15-7-3-2-4-8-15/h2-11,13,21H,12H2,1H3,(H,19,20,22)
InChIKeyRMUQHDIETRMPPY-UHFFFAOYSA-N
XLogP2.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide (CID 67252155) is N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc(Nc2cc(-c3ccccc3)ncn2)c1.
What is the InChIKey of N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide?
The InChIKey is RMUQHDIETRMPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-25(23,24)21-12-14-6-5-9-16(10-14)22-18-11-17(19-13-20-18)15-7-3-2-4-8-15/h2-11,13,21H,12H2,1H3,(H,19,20,22).
What are the key properties of N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide?
N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide has a molecular weight of 354.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 67252155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).