2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one

C9H14N2O2S — CID 114578933

IUPAC2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1nc(SCCCO)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-2-7-10-8(13)6-9(11-7)14-5-3-4-12/h6,12H,2-5H2,1H3,(H,10,11,13)
InChIKeyRXIDZLHSDNFHSA-UHFFFAOYSA-N
MW214.29 g/mol
LogP0.81
Rot. Bonds5

About 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one

2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578933) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578933
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1nc(SCCCO)cc(=O)[nH]1
InChIInChI=1S/C9H14N2O2S/c1-2-7-10-8(13)6-9(11-7)14-5-3-4-12/h6,12H,2-5H2,1H3,(H,10,11,13)
InChIKeyRXIDZLHSDNFHSA-UHFFFAOYSA-N
XLogP0.81
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
4-hydroxy-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65134849
2-(butan-2-ylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 65136797
2-(5,6-dimethyl-1,4-dithian-2-yl)-4-hydroxy-1H-pyrimidin-6-one
CID 103344629
2-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354864
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-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573938
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 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114578933) is 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is CCc1nc(SCCCO)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is RXIDZLHSDNFHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-2-7-10-8(13)6-9(11-7)14-5-3-4-12/h6,12H,2-5H2,1H3,(H,10,11,13).
What are the key properties of 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 214.29 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).