5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

C21H22N2O3S — CID 137228494

IUPAC5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccccc2)nc(SCC(O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C21H22N2O3S/c1-3-17-19(15-7-5-4-6-8-15)22-21(23-20(17)25)27-13-18(24)14-9-11-16(26-2)12-10-14/h4-12,18,24H,3,13H2,1-2H3,(H,22,23,25)
InChIKeyNBPQRYIEWQWUMG-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.83
Rot. Bonds7

About 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one

5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (PubChem CID 137228494) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
PubChem CID137228494
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one
SMILESCCc1c(-c2ccccc2)nc(SCC(O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C21H22N2O3S/c1-3-17-19(15-7-5-4-6-8-15)22-21(23-20(17)25)27-13-18(24)14-9-11-16(26-2)12-10-14/h4-12,18,24H,3,13H2,1-2H3,(H,22,23,25)
InChIKeyNBPQRYIEWQWUMG-UHFFFAOYSA-N
XLogP3.83
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-2-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-phenyl-1H-pyrimidin-6-one
CID 135415843
2-benzylsulfanyl-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135530391
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
2-[2-(4-methoxyphenoxy)ethylsulfanyl]-4,5-diphenyl-1H-imidazole
CID 2718104
propan-2-yl 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetate
CID 135552468
(1R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41438513
4-hydroxy-4-(4-methoxyphenyl)-2-oxobutanoic acid
CID 102408394
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
3-[(3-methoxyphenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one
CID 136687810
5-[[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]sulfanyl]-3-phenylpentanamide
CID 69444235
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871381

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one (CID 137228494) is 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is CCc1c(-c2ccccc2)nc(SCC(O)c2ccc(OC)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
The InChIKey is NBPQRYIEWQWUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-17-19(15-7-5-4-6-8-15)22-21(23-20(17)25)27-13-18(24)14-9-11-16(26-2)12-10-14/h4-12,18,24H,3,13H2,1-2H3,(H,22,23,25).
What are the key properties of 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one?
5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one has a molecular weight of 382.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]sulfanyl-4-phenyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137228494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).