N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C22H26N4O2S — CID 155544134

IUPACN-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3ccc(CC(C)C)cc3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H26N4O2S/c1-15(2)11-17-6-8-18(9-7-17)21-13-22(24-14-23-21)25-19-10-5-16(3)20(12-19)26-29(4,27)28/h5-10,12-15,26H,11H2,1-4H3,(H,23,24,25)
InChIKeyVWNHDQRMWKIVIC-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.77
Rot. Bonds7

About N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 155544134) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID155544134
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC NameN-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3ccc(CC(C)C)cc3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C22H26N4O2S/c1-15(2)11-17-6-8-18(9-7-17)21-13-22(24-14-23-21)25-19-10-5-16(3)20(12-19)26-29(4,27)28/h5-10,12-15,26H,11H2,1-4H3,(H,23,24,25)
InChIKeyVWNHDQRMWKIVIC-UHFFFAOYSA-N
XLogP4.77
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
CID 68915471
N-[2-methyl-5-[[6-(4-phenylphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 25138217
N-[3-[6-[3-(methanesulfonamido)-4-methylanilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 68915423
N-[2-fluoro-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 25138206
N-[5-[[6-[2-(methoxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
CID 68917822
N-[[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67251720
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 42628828
N-[[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67252155
5-bromo-4-methyl-N-[4-(2-methylpropyl)phenyl]pyridin-2-amine
CID 115146959
5-ethyl-4-methyl-2-[4-(2-methylpropyl)phenyl]pyridine
CID 163857972
N-[3-[[6-(2-chlorophenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609124
N-[4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]phenyl]pentane-2-sulfonamide
CID 58560806

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 155544134) is N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is Cc1ccc(Nc2cc(-c3ccc(CC(C)C)cc3)ncn2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is VWNHDQRMWKIVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-15(2)11-17-6-8-18(9-7-17)21-13-22(24-14-23-21)25-19-10-5-16(3)20(12-19)26-29(4,27)28/h5-10,12-15,26H,11H2,1-4H3,(H,23,24,25).
What are the key properties of N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[6-[4-(2-methylpropyl)phenyl]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 155544134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).