1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone

C21H22N2O3S — CID 3896831

IUPAC1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone
SMILESCOc1cc(C2N=C(SC)N(c3ccccc3)C(C)=C2C(C)=O)ccc1O
InChIInChI=1S/C21H22N2O3S/c1-13-19(14(2)24)20(15-10-11-17(25)18(12-15)26-3)22-21(27-4)23(13)16-8-6-5-7-9-16/h5-12,20,25H,1-4H3
InChIKeyCTBQFPGTKODGTE-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.54
Rot. Bonds4

About 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone

1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone (PubChem CID 3896831) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone
PubChem CID3896831
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone
SMILESCOc1cc(C2N=C(SC)N(c3ccccc3)C(C)=C2C(C)=O)ccc1O
InChIInChI=1S/C21H22N2O3S/c1-13-19(14(2)24)20(15-10-11-17(25)18(12-15)26-3)22-21(27-4)23(13)16-8-6-5-7-9-16/h5-12,20,25H,1-4H3
InChIKeyCTBQFPGTKODGTE-UHFFFAOYSA-N
XLogP4.54
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R)-6-(4-hydroxy-3-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41462426
ethyl (2S)-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-1-phenyl-2H-pyrrole-3-carboxylate
CID 54737892
3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-methyl-2H-pyrrol-5-one
CID 3407905
(5Z)-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-phenylimidazol-4-one
CID 6513053
(3R,3aR,6aS)-3-(4-hydroxy-3-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 13413300
2,4-bis(4-hydroxy-3-methoxyphenyl)cyclobutane-1,3-dicarboxylic acid
CID 11429153
3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboxylic acid
CID 131832014
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
4-ethenyl-2-methoxyphenol;1-phenylethanone
CID 174742871
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615193
ethyl (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxo-1-phenylpyrrolidine-3-carboxylate
CID 7079517

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone (CID 3896831) is 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone is COc1cc(C2N=C(SC)N(c3ccccc3)C(C)=C2C(C)=O)ccc1O.
What is the InChIKey of 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone?
The InChIKey is CTBQFPGTKODGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-19(14(2)24)20(15-10-11-17(25)18(12-15)26-3)22-21(27-4)23(13)16-8-6-5-7-9-16/h5-12,20,25H,1-4H3.
What are the key properties of 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone?
1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone has a molecular weight of 382.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-methylsulfanyl-1-phenyl-4H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 3896831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).