2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one

C10H8N4O4S — CID 2307517

IUPAC2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(O)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H8N4O4S/c11-10-12-8(15)7(9(16)13-10)19-6-4-2-1-3-5(6)14(17)18/h1-4H,(H4,11,12,13,15,16)
InChIKeyWGPCNWAIOHJDGG-UHFFFAOYSA-N
MW280.26 g/mol
LogP1.12
Rot. Bonds3

About 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one

2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 2307517) has the molecular formula C10H8N4O4S and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID2307517
Molecular FormulaC10H8N4O4S
Molecular Weight280.26 g/mol
Exact Mass280.03
IUPAC Name2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(O)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C10H8N4O4S/c11-10-12-8(15)7(9(16)13-10)19-6-4-2-1-3-5(6)14(17)18/h1-4H,(H4,11,12,13,15,16)
InChIKeyWGPCNWAIOHJDGG-UHFFFAOYSA-N
XLogP1.12
TPSA135.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one (CID 2307517) is 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one is Nc1nc(O)c(Sc2ccccc2[N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is WGPCNWAIOHJDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O4S/c11-10-12-8(15)7(9(16)13-10)19-6-4-2-1-3-5(6)14(17)18/h1-4H,(H4,11,12,13,15,16).
What are the key properties of 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one?
2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 280.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-5-(2-nitrophenyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2307517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).