2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

C16H18N2O4S — CID 3103780

IUPAC2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O4S/c1-3-6-22-13-5-4-11(10(2)19)7-12(13)9-23-16-17-14(20)8-15(21)18-16/h4-5,7-8H,3,6,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyZHWIVCVWQIAKST-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.76
Rot. Bonds7

About 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one

2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 3103780) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID3103780
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C16H18N2O4S/c1-3-6-22-13-5-4-11(10(2)19)7-12(13)9-23-16-17-14(20)8-15(21)18-16/h4-5,7-8H,3,6,9H2,1-2H3,(H2,17,18,20,21)
InChIKeyZHWIVCVWQIAKST-UHFFFAOYSA-N
XLogP2.76
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
1-[3-(2-Amino-4,6-dihydroxy-pyrimidin-5-ylmethyl)-4-ethoxy-phenyl]-ethanone
CID 713816
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977
5-(3-Methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol
CID 1909478
2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
CID 860103
4-(4-acetylphenoxy)-N-(4,5-dihydro-1,3-thiazol-2-yl)butanamide
CID 2561100
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 24686748
1-(2-{2-[(4-Hydroxy-6-methyl-2-pyrimidinyl)thio]ethoxy}phenyl)-1-propanone
CID 135414630
2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135430045
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135521617
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 136036707
6-(3,5-Dimethylbenzyl)-2-(4-methoxyphenyl-carbonylmethylthio)-5-methylpyrimidin-4(3H)-one
CID 136036717

Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one (CID 3103780) is 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is CCCOc1ccc(C(C)=O)cc1CSc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is ZHWIVCVWQIAKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-6-22-13-5-4-11(10(2)19)7-12(13)9-23-16-17-14(20)8-15(21)18-16/h4-5,7-8H,3,6,9H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 334.40 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetyl-2-propoxyphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 3103780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).