2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one

C10H9N7O3 — CID 135517727

IUPAC2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(/N=N/c2cccc([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C10H9N7O3/c11-8-7(9(18)14-10(12)13-8)16-15-5-2-1-3-6(4-5)17(19)20/h1-4H,(H5,11,12,13,14,18)/b16-15+
InChIKeyHZTCXFCBEATFTI-FOCLMDBBSA-N
MW275.23 g/mol
LogP1.26
Rot. Bonds3

About 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one

2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one (PubChem CID 135517727) has the molecular formula C10H9N7O3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one
PubChem CID135517727
Molecular FormulaC10H9N7O3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one
SMILESNc1nc(N)c(/N=N/c2cccc([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C10H9N7O3/c11-8-7(9(18)14-10(12)13-8)16-15-5-2-1-3-6(4-5)17(19)20/h1-4H,(H5,11,12,13,14,18)/b16-15+
InChIKeyHZTCXFCBEATFTI-FOCLMDBBSA-N
XLogP1.26
TPSA165.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one (CID 135517727) is 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one is Nc1nc(N)c(/N=N/c2cccc([N+](=O)[O-])c2)c(=O)[nH]1.
What is the InChIKey of 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one?
The InChIKey is HZTCXFCBEATFTI-FOCLMDBBSA-N. The full InChI is InChI=1S/C10H9N7O3/c11-8-7(9(18)14-10(12)13-8)16-15-5-2-1-3-6(4-5)17(19)20/h1-4H,(H5,11,12,13,14,18)/b16-15+.
What are the key properties of 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one has a molecular weight of 275.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[(3-nitrophenyl)diazenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135517727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).