5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione

C12H11N3O5S — CID 134931174

IUPAC5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C12H11N3O5S/c16-10(9-5-13-12(18)14-11(9)17)6-21-8-3-1-7(2-4-8)15(19)20/h1-5,10,16H,6H2,(H2,13,14,17,18)
InChIKeyPYJBTQCFATYBKY-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.80
Rot. Bonds5

About 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione

5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione (PubChem CID 134931174) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione
PubChem CID134931174
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(C(O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C12H11N3O5S/c16-10(9-5-13-12(18)14-11(9)17)6-21-8-3-1-7(2-4-8)15(19)20/h1-5,10,16H,6H2,(H2,13,14,17,18)
InChIKeyPYJBTQCFATYBKY-UHFFFAOYSA-N
XLogP0.80
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
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

2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
3-(4-nitrophenyl)sulfanyl-2-phenylpropanoic acid
CID 60650898
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
1-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64611764
3-[(4-nitrophenyl)sulfanylmethyl]-1H-indole
CID 134095550
propan-2-yl 2-(4-nitrophenyl)sulfanylacetate
CID 15013409
1-(4-methylphenyl)-2-(4-nitrophenyl)sulfanylethanamine
CID 64611752
6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)-(4-nitrophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 32953032
2-(4-nitrophenyl)sulfanyl-N-(2-oxo-1H-pyridin-3-yl)acetamide
CID 51101089
S-(4-fluorophenyl) 3-hydroxy-3-(4-nitrophenyl)propanethioate
CID 122219382
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione (CID 134931174) is 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(C(O)CSc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1.
What is the InChIKey of 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is PYJBTQCFATYBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c16-10(9-5-13-12(18)14-11(9)17)6-21-8-3-1-7(2-4-8)15(19)20/h1-5,10,16H,6H2,(H2,13,14,17,18).
What are the key properties of 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione?
5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 309.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-(4-nitrophenyl)sulfanylethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 134931174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).