2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one

C16H11N3O — CID 135838174

IUPAC2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one
SMILESNc1nc2c3ccccc3c3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C16H11N3O/c17-16-18-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)15(20)19-16/h1-8H,(H3,17,18,19,20)
InChIKeyVIYJWTSKSLYKMI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.81
Rot. Bonds

About 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one

2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one (PubChem CID 135838174) has the molecular formula C16H11N3O and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one
PubChem CID135838174
Molecular FormulaC16H11N3O
Molecular Weight261.28 g/mol
Exact Mass261.09
IUPAC Name2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one
SMILESNc1nc2c3ccccc3c3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C16H11N3O/c17-16-18-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)15(20)19-16/h1-8H,(H3,17,18,19,20)
InChIKeyVIYJWTSKSLYKMI-UHFFFAOYSA-N
XLogP2.81
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one?
The IUPAC name of 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one (CID 135838174) is 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one is Nc1nc2c3ccccc3c3ccccc3c2c(=O)[nH]1.
What is the InChIKey of 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one?
The InChIKey is VIYJWTSKSLYKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O/c17-16-18-14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(14)15(20)19-16/h1-8H,(H3,17,18,19,20).
What are the key properties of 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one?
2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one has a molecular weight of 261.28 g/mol, XLogP of 2.81, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3H-phenanthro[9,10-d]pyrimidin-4-one is sourced from PubChem (CID 135838174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).