4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one

C5H6N2O2S — CID 22027170

IUPAC4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(O)c(S)c(=O)[nH]1
InChIInChI=1S/C5H6N2O2S/c1-2-6-4(8)3(10)5(9)7-2/h10H,1H3,(H2,6,7,8,9)
InChIKeyPPHXXEIXGZTMQJ-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.07
Rot. Bonds

About 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one

4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one (PubChem CID 22027170) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one
PubChem CID22027170
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(O)c(S)c(=O)[nH]1
InChIInChI=1S/C5H6N2O2S/c1-2-6-4(8)3(10)5(9)7-2/h10H,1H3,(H2,6,7,8,9)
InChIKeyPPHXXEIXGZTMQJ-UHFFFAOYSA-N
XLogP0.07
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one (CID 22027170) is 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one is Cc1nc(O)c(S)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one?
The InChIKey is PPHXXEIXGZTMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c1-2-6-4(8)3(10)5(9)7-2/h10H,1H3,(H2,6,7,8,9).
What are the key properties of 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one?
4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one has a molecular weight of 158.18 g/mol, XLogP of 0.07, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-5-sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 22027170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).