6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine

C11H7N5O3S — CID 3564117

IUPAC6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(Sc2nc3ccccc3o2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7N5O3S/c12-9-8(16(17)18)10(14-5-13-9)20-11-15-6-3-1-2-4-7(6)19-11/h1-5H,(H2,12,13,14)
InChIKeyPVEICEYUDIGUIW-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.26
Rot. Bonds3

About 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine

6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine (PubChem CID 3564117) has the molecular formula C11H7N5O3S and a molecular weight of 289.28 g/mol. Its IUPAC name is 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
PubChem CID3564117
Molecular FormulaC11H7N5O3S
Molecular Weight289.28 g/mol
Exact Mass289.03
IUPAC Name6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine
SMILESNc1ncnc(Sc2nc3ccccc3o2)c1[N+](=O)[O-]
InChIInChI=1S/C11H7N5O3S/c12-9-8(16(17)18)10(14-5-13-9)20-11-15-6-3-1-2-4-7(6)19-11/h1-5H,(H2,12,13,14)
InChIKeyPVEICEYUDIGUIW-UHFFFAOYSA-N
XLogP2.26
TPSA120.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine (CID 3564117) is 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine is Nc1ncnc(Sc2nc3ccccc3o2)c1[N+](=O)[O-].
What is the InChIKey of 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine?
The InChIKey is PVEICEYUDIGUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O3S/c12-9-8(16(17)18)10(14-5-13-9)20-11-15-6-3-1-2-4-7(6)19-11/h1-5H,(H2,12,13,14).
What are the key properties of 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine?
6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine has a molecular weight of 289.28 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzoxazol-2-ylsulfanyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3564117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).