4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one

C9H14N2O2S — CID 114578918

IUPAC4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(C)CO)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-6(4-12)5-14-9-3-8(13)10-7(2)11-9/h3,6,12H,4-5H2,1-2H3,(H,10,11,13)
InChIKeyGYSNSNSUBGFJOO-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.80
Rot. Bonds4

About 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one

4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one (PubChem CID 114578918) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
PubChem CID114578918
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCC(C)CO)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-6(4-12)5-14-9-3-8(13)10-7(2)11-9/h3,6,12H,4-5H2,1-2H3,(H,10,11,13)
InChIKeyGYSNSNSUBGFJOO-UHFFFAOYSA-N
XLogP0.80
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Methylsulfanyl)methyl]pyrimidine-4,6-diol
CID 13827579
4-hydroxy-2-(propylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65129460
2-(tert-butylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 65133242
4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65134849
2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 65136797
4-hydroxy-2-(2-methylpropylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65138400
3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355347
2-cyclopropyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771078
4-(3-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 107771100
2-ethyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771121
4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-pyrimidin-6-one
CID 107771188
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573939

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one (CID 114578918) is 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one is Cc1nc(SCC(C)CO)cc(=O)[nH]1.
What is the InChIKey of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
The InChIKey is GYSNSNSUBGFJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-6(4-12)5-14-9-3-8(13)10-7(2)11-9/h3,6,12H,4-5H2,1-2H3,(H,10,11,13).
What are the key properties of 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one?
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one has a molecular weight of 214.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).