2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one

C16H13N7O — CID 135402330

IUPAC2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one
SMILESNc1nc(/N=N/c2ccccc2)c(/N=N/c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H13N7O/c17-16-18-14(23-21-12-9-5-2-6-10-12)13(15(24)19-16)22-20-11-7-3-1-4-8-11/h1-10H,(H3,17,18,19,24)/b22-20+,23-21+
InChIKeyHTNYSGPOFXUUOI-DQPVQCHKSA-N
MW319.33 g/mol
LogP4.18
Rot. Bonds4

About 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one

2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one (PubChem CID 135402330) has the molecular formula C16H13N7O and a molecular weight of 319.33 g/mol. Its IUPAC name is 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one
PubChem CID135402330
Molecular FormulaC16H13N7O
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Name2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one
SMILESNc1nc(/N=N/c2ccccc2)c(/N=N/c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C16H13N7O/c17-16-18-14(23-21-12-9-5-2-6-10-12)13(15(24)19-16)22-20-11-7-3-1-4-8-11/h1-10H,(H3,17,18,19,24)/b22-20+,23-21+
InChIKeyHTNYSGPOFXUUOI-DQPVQCHKSA-N
XLogP4.18
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one (CID 135402330) is 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one is Nc1nc(/N=N/c2ccccc2)c(/N=N/c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one?
The InChIKey is HTNYSGPOFXUUOI-DQPVQCHKSA-N. The full InChI is InChI=1S/C16H13N7O/c17-16-18-14(23-21-12-9-5-2-6-10-12)13(15(24)19-16)22-20-11-7-3-1-4-8-11/h1-10H,(H3,17,18,19,24)/b22-20+,23-21+.
What are the key properties of 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one?
2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one has a molecular weight of 319.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-bis(phenyldiazenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).