4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one

C5H5N3O4S — CID 14893043

IUPAC4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
SMILESCSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C5H5N3O4S/c1-13-5-6-3(9)2(8(11)12)4(10)7-5/h1H3,(H2,6,7,9,10)
InChIKeyLMCNSMCHUYZUFF-UHFFFAOYSA-N
MW203.18 g/mol
LogP0.11
Rot. Bonds2

About 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one

4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one (PubChem CID 14893043) has the molecular formula C5H5N3O4S and a molecular weight of 203.18 g/mol. Its IUPAC name is 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
PubChem CID14893043
Molecular FormulaC5H5N3O4S
Molecular Weight203.18 g/mol
Exact Mass203.00
IUPAC Name4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one
SMILESCSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C5H5N3O4S/c1-13-5-6-3(9)2(8(11)12)4(10)7-5/h1H3,(H2,6,7,9,10)
InChIKeyLMCNSMCHUYZUFF-UHFFFAOYSA-N
XLogP0.11
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one;4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one;nitric acid;2,2,2-trifluoroacetaldehyde
CID 159762975
4-hydroxy-2-methylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 68849980
4-(3,4-dihydroxy-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588896
5-[(4-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 2929192
4-hydroxy-5-nitro-2-[(Z)-2-(4-propan-2-ylphenyl)ethenyl]-1H-pyrimidin-6-one
CID 92929386
6-chloro-2-methylsulfanyl-7-nitro-3H-quinazolin-4-one
CID 171984439
CID 70357325
CID 70357325
5-(2-chlorophenyl)-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
CID 68964475
4-hydroxy-5-nitro-2-[(Z)-2-(1H-pyrrol-2-yl)ethenyl]-1H-pyrimidin-6-one
CID 126338706
2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485317
2-[(E)-2-(4,5-dimethoxy-2-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 66485416
2-[(E)-2-(3-ethoxy-4-hydroxy-5-nitrophenyl)ethenyl]-4-hydroxy-5-nitro-1H-pyrimidin-6-one
CID 135752069

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one (CID 14893043) is 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one is CSc1nc(O)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one?
The InChIKey is LMCNSMCHUYZUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4S/c1-13-5-6-3(9)2(8(11)12)4(10)7-5/h1H3,(H2,6,7,9,10).
What are the key properties of 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one?
4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one has a molecular weight of 203.18 g/mol, XLogP of 0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylsulfanyl-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 14893043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).