(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide

C21H21N3O3S — CID 142109300

IUPAC(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide
SMILESCc1ccc(-c2c(NS(=O)/C=C/c3ccccc3)ncnc2OCCO)cc1
InChIInChI=1S/C21H21N3O3S/c1-16-7-9-18(10-8-16)19-20(22-15-23-21(19)27-13-12-25)24-28(26)14-11-17-5-3-2-4-6-17/h2-11,14-15,25H,12-13H2,1H3,(H,22,23,24)/b14-11+
InChIKeyZWAJYTVKRASQJW-SDNWHVSQSA-N
MW395.48 g/mol
LogP3.57
Rot. Bonds8

About (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide

(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide (PubChem CID 142109300) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide.

Molecular Properties

Compound Name(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide
PubChem CID142109300
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide
SMILESCc1ccc(-c2c(NS(=O)/C=C/c3ccccc3)ncnc2OCCO)cc1
InChIInChI=1S/C21H21N3O3S/c1-16-7-9-18(10-8-16)19-20(22-15-23-21(19)27-13-12-25)24-28(26)14-11-17-5-3-2-4-6-17/h2-11,14-15,25H,12-13H2,1H3,(H,22,23,24)/b14-11+
InChIKeyZWAJYTVKRASQJW-SDNWHVSQSA-N
XLogP3.57
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-N-[5-(4-methylphenyl)-6-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethoxy]pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 23393995
(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
2-[5-(4-bromophenyl)-6-[[(Z)-ethylidene(propylamino)-λ4-sulfanyl]amino]pyrimidin-4-yl]oxyethanol
CID 142312696
N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 11091234
(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
4-chloro-N-[6-(2-hydroxyethoxy)-5-(4-phenylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735421
N-[2-(2-cyano-4-pyridinyl)-6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 142178172
4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate
CID 142109274
4-hydroxybutyl (E)-N-ethyl-2-(4-methylphenyl)-3-[[(E)-2-phenylethenyl]sulfinylamino]but-2-enimidate;prop-1-ene
CID 142109273
(E)-N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-phenylpyrimidin-4-yl]-2-phenylethenesulfonamide
CID 10209562
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
CID 67014664
2-[5-(4-bromophenyl)-6-(1-phenylmethoxypropylsulfamoylamino)pyrimidin-4-yl]oxyethanol
CID 131728612

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide?
The IUPAC name of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide (CID 142109300) is (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide.
What is the SMILES notation for (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide?
The canonical SMILES for (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide is Cc1ccc(-c2c(NS(=O)/C=C/c3ccccc3)ncnc2OCCO)cc1.
What is the InChIKey of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide?
The InChIKey is ZWAJYTVKRASQJW-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-16-7-9-18(10-8-16)19-20(22-15-23-21(19)27-13-12-25)24-28(26)14-11-17-5-3-2-4-6-17/h2-11,14-15,25H,12-13H2,1H3,(H,22,23,24)/b14-11+.
What are the key properties of (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide?
(E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide has a molecular weight of 395.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-2-phenylethenesulfinamide is sourced from PubChem (CID 142109300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).