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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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).