4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C16H20N2O3S — CID 846110

IUPAC4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(O)nc(SCC(C)C)[nH]c2=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-10(2)9-22-16-17-14(19)13(15(20)18-16)8-11-4-6-12(21-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20)
InChIKeyMPJLWOFFKFZVJI-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.82
Rot. Bonds6

About 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 846110) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID846110
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2c(O)nc(SCC(C)C)[nH]c2=O)cc1
InChIInChI=1S/C16H20N2O3S/c1-10(2)9-22-16-17-14(19)13(15(20)18-16)8-11-4-6-12(21-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20)
InChIKeyMPJLWOFFKFZVJI-UHFFFAOYSA-N
XLogP2.82
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methoxyphenyl)methylthio]-6-methyl-1H-pyrimidin-4-one
CID 135438809
4(3H)-Pyrimidinone, 6-[(1R)-1-(2,6-difluorophenyl)ethyl]-2-[[[(1R,2R)-2-(4-methoxyphenyl)cyclopropyl]methyl]thio]-5-methyl-
CID 135931702
4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
6-Benzyl-5-methyl-2-(3-methoxybenzylthio)pyrimidin-4(3H)-one
CID 136086744
4-[1-(2,6-difluorophenyl)ethyl]-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797267
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-methoxyphenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797268
4-[1-(2,6-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 135797293
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[2-(4-methoxyphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 135797342
HIV-1 inhibitor-61
CID 135931703
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
4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135923999

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 846110) is 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is COc1ccc(Cc2c(O)nc(SCC(C)C)[nH]c2=O)cc1.
What is the InChIKey of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is MPJLWOFFKFZVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10(2)9-22-16-17-14(19)13(15(20)18-16)8-11-4-6-12(21-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 320.41 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4-methoxyphenyl)methyl]-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 846110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).