N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine

C12H12N3O3P — CID 666098

IUPACN-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine
SMILESO=P1(Nc2ncccn2)COc2ccccc2OC1
InChIInChI=1S/C12H12N3O3P/c16-19(15-12-13-6-3-7-14-12)8-17-10-4-1-2-5-11(10)18-9-19/h1-7H,8-9H2,(H,13,14,15,16)
InChIKeyLKALWFVKIDDOPJ-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.55
Rot. Bonds2

About N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine

N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine (PubChem CID 666098) has the molecular formula C12H12N3O3P and a molecular weight of 277.22 g/mol. Its IUPAC name is N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine
PubChem CID666098
Molecular FormulaC12H12N3O3P
Molecular Weight277.22 g/mol
Exact Mass277.06
IUPAC NameN-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine
SMILESO=P1(Nc2ncccn2)COc2ccccc2OC1
InChIInChI=1S/C12H12N3O3P/c16-19(15-12-13-6-3-7-14-12)8-17-10-4-1-2-5-11(10)18-9-19/h1-7H,8-9H2,(H,13,14,15,16)
InChIKeyLKALWFVKIDDOPJ-UHFFFAOYSA-N
XLogP2.55
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine (CID 666098) is N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine is O=P1(Nc2ncccn2)COc2ccccc2OC1.
What is the InChIKey of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine?
The InChIKey is LKALWFVKIDDOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N3O3P/c16-19(15-12-13-6-3-7-14-12)8-17-10-4-1-2-5-11(10)18-9-19/h1-7H,8-9H2,(H,13,14,15,16).
What are the key properties of N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine?
N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine has a molecular weight of 277.22 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-2,4-dihydro-1,5,3lambda5-benzodioxaphosphepin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 666098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).