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

C15H18N2O3S — CID 2865016

IUPAC4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-8-20-11-6-4-10(5-7-11)9-12-13(18)16-15(21-2)17-14(12)19/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18,19)
InChIKeyKMDKAFLVSNAEAE-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.58
Rot. Bonds6

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

4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 2865016) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID2865016
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1
InChIInChI=1S/C15H18N2O3S/c1-3-8-20-11-6-4-10(5-7-11)9-12-13(18)16-15(21-2)17-14(12)19/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18,19)
InChIKeyKMDKAFLVSNAEAE-UHFFFAOYSA-N
XLogP2.58
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-Isobutoxy-benzyl)-2-mercapto-pyrimidine-4,6-diol
CID 824182
6-Hydroxy-2-isobutylsulfanyl-5-(4-methoxy-benzyl)-3H-pyrimidin-4-one
CID 846110
5-(3-Methyl-4-propoxybenzyl)-2-(methylsulfanyl)-4,6-pyrimidinediol
CID 1909478
2-Amino-5-(3-methyl-4-propoxy-benzyl)-pyrimidine-4,6-diol
CID 1901313
5-[(4-butoxyphenyl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 1963335
5,5'-[(3-methoxyphenyl)methylene]bis[2-(ethylthio)-6-hydroxy-4(3H)-pyrimidinone]
CID 2930240
1-Acetyl-6-hydroxy-5-[(4-methoxyphenyl)methyl]-2-methylsulfanylpyrimidin-4-one
CID 135427590
5,5'-[(4-ethoxyphenyl)methylene]bis[6-hydroxy-3-methyl-2-(methylthio)-4(3H)-pyrimidinone]
CID 135427779
2-[[4-methyl-6-oxo-5-[(4-propan-2-yloxyphenyl)methyl]-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135430045
5-benzyl-2-{[2-(4-methoxyphenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135435941
5-benzyl-2-{[2-(2-fluorophenoxy)ethyl]thio}-6-methylpyrimidin-4(3H)-one
CID 135467347
2-{[4,6-Dihydroxy-5-(4-methoxybenzyl)pyrimidin-2-yl]sulfanyl}-1-(morpholin-4-yl)ethanone
CID 1161071

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 2865016) is 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one is CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1.
What is the InChIKey of 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is KMDKAFLVSNAEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-3-8-20-11-6-4-10(5-7-11)9-12-13(18)16-15(21-2)17-14(12)19/h4-7H,3,8-9H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one?
4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 306.39 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylsulfanyl-5-[(4-propoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 2865016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).