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

C10H14N2O2S — CID 114578934

IUPAC2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(SCCCO)nc(C2CC2)[nH]1
InChIInChI=1S/C10H14N2O2S/c13-4-1-5-15-9-6-8(14)11-10(12-9)7-2-3-7/h6-7,13H,1-5H2,(H,11,12,14)
InChIKeySFQSVAWYPOBWFF-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.12
Rot. Bonds5

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

2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578934) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578934
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(SCCCO)nc(C2CC2)[nH]1
InChIInChI=1S/C10H14N2O2S/c13-4-1-5-15-9-6-8(14)11-10(12-9)7-2-3-7/h6-7,13H,1-5H2,(H,11,12,14)
InChIKeySFQSVAWYPOBWFF-UHFFFAOYSA-N
XLogP1.12
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.12
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-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105354824
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
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573941
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 114573951
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetic acid
CID 114573961
3-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574061
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574064
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 114574096

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114578934) is 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(SCCCO)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is SFQSVAWYPOBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c13-4-1-5-15-9-6-8(14)11-10(12-9)7-2-3-7/h6-7,13H,1-5H2,(H,11,12,14).
What are the key properties of 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 226.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).