N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide

C27H23N5O4S — CID 142178172

IUPACN-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)C=Cc3ccccc3)nc(-c3ccnc(C#N)c3)nc2OCCO)cc1
InChIInChI=1S/C27H23N5O4S/c1-19-7-9-21(10-8-19)24-26(32-37(34,35)16-12-20-5-3-2-4-6-20)30-25(31-27(24)36-15-14-33)22-11-13-29-23(17-22)18-28/h2-13,16-17,33H,14-15H2,1H3,(H,30,31,32)
InChIKeyHLHLNLHKWOFYTL-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.17
Rot. Bonds9

About N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide

N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 142178172) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID142178172
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC NameN-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)C=Cc3ccccc3)nc(-c3ccnc(C#N)c3)nc2OCCO)cc1
InChIInChI=1S/C27H23N5O4S/c1-19-7-9-21(10-8-19)24-26(32-37(34,35)16-12-20-5-3-2-4-6-20)30-25(31-27(24)36-15-14-33)22-11-13-29-23(17-22)18-28/h2-13,16-17,33H,14-15H2,1H3,(H,30,31,32)
InChIKeyHLHLNLHKWOFYTL-UHFFFAOYSA-N
XLogP4.17
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(E)-N-[6-chloro-2-cyclopropyl-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[2-cyclopropyl-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 160721021
N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
CID 74047213
(E)-N-[5-(4-bromophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23394012
(E)-N-[6-(3-hydroxypropoxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10530396
(E)-N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide;(E)-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 159356391
(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23393995
(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide
CID 142109300
(Z)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)-2-pyrimidin-2-ylpyrimidin-4-yl]-2-thiophen-2-ylethenesulfonamide
CID 10283091
4-[4-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-2-yl]pyridine-2-carbonitrile
CID 175908514
4-(2-phenylethenylsulfonylamino)pyridine-2-carboxylic acid
CID 77003684
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-phenylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10209562
N-[2-(2-cyano-4-pyridinyl)-6-methoxy-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-prop-1-en-2-ylpyridine-2-sulfonamide
CID 54563106

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 142178172) is N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)C=Cc3ccccc3)nc(-c3ccnc(C#N)c3)nc2OCCO)cc1.
What is the InChIKey of N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is HLHLNLHKWOFYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-19-7-9-21(10-8-19)24-26(32-37(34,35)16-12-20-5-3-2-4-6-20)30-25(31-27(24)36-15-14-33)22-11-13-29-23(17-22)18-28/h2-13,16-17,33H,14-15H2,1H3,(H,30,31,32).
What are the key properties of N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 513.58 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 142178172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).