N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide

C19H20N4O3S — CID 68915471

IUPACN-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3ccc(CO)cc3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C19H20N4O3S/c1-13-3-8-16(9-17(13)23-27(2,25)26)22-19-10-18(20-12-21-19)15-6-4-14(11-24)5-7-15/h3-10,12,23-24H,11H2,1-2H3,(H,20,21,22)
InChIKeyUMCFBVHAKOACFW-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.06
Rot. Bonds6

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

N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 68915471) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID68915471
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC NameN-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(Nc2cc(-c3ccc(CO)cc3)ncn2)cc1NS(C)(=O)=O
InChIInChI=1S/C19H20N4O3S/c1-13-3-8-16(9-17(13)23-27(2,25)26)22-19-10-18(20-12-21-19)15-6-4-14(11-24)5-7-15/h3-10,12,23-24H,11H2,1-2H3,(H,20,21,22)
InChIKeyUMCFBVHAKOACFW-UHFFFAOYSA-N
XLogP3.06
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide (CID 68915471) is N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide is Cc1ccc(Nc2cc(-c3ccc(CO)cc3)ncn2)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is UMCFBVHAKOACFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-13-3-8-16(9-17(13)23-27(2,25)26)22-19-10-18(20-12-21-19)15-6-4-14(11-24)5-7-15/h3-10,12,23-24H,11H2,1-2H3,(H,20,21,22).
What are the key properties of N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide?
N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 384.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[6-[4-(hydroxymethyl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 68915471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).