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

C8H12N2O2S — CID 114578938

IUPAC4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCCCO)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-6-9-7(12)5-8(10-6)13-4-2-3-11/h5,11H,2-4H2,1H3,(H,9,10,12)
InChIKeyNEEXDQDMNGOSDR-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.55
Rot. Bonds4

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

4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 114578938) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one
PubChem CID114578938
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCCCO)cc(=O)[nH]1
InChIInChI=1S/C8H12N2O2S/c1-6-9-7(12)5-8(10-6)13-4-2-3-11/h5,11H,2-4H2,1H3,(H,9,10,12)
InChIKeyNEEXDQDMNGOSDR-UHFFFAOYSA-N
XLogP0.55
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.55
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
2-(Bis(ethylthio)methyl)pyrimidine-4,6-diol
CID 57964867
2-(ethylsulfanylmethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 65130665
methyl 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 173547629
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
2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)sulfanyl]butanoic acid
CID 105355055
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

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one (CID 114578938) is 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one is Cc1nc(SCCCO)cc(=O)[nH]1.
What is the InChIKey of 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is NEEXDQDMNGOSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-6-9-7(12)5-8(10-6)13-4-2-3-11/h5,11H,2-4H2,1H3,(H,9,10,12).
What are the key properties of 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one?
4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 200.26 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).