6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one

C13H7Cl2N3O2 — CID 56673823

IUPAC6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one
SMILESO=c1ccc2cc(Nc3nc(Cl)cc(Cl)n3)ccc2o1
InChIInChI=1S/C13H7Cl2N3O2/c14-10-6-11(15)18-13(17-10)16-8-2-3-9-7(5-8)1-4-12(19)20-9/h1-6H,(H,16,17,18)
InChIKeyAUOKYLMHCULXQK-UHFFFAOYSA-N
MW308.12 g/mol
LogP3.63
Rot. Bonds2

About 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one

6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one (PubChem CID 56673823) has the molecular formula C13H7Cl2N3O2 and a molecular weight of 308.12 g/mol. Its IUPAC name is 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one.

Molecular Properties

Compound Name6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one
PubChem CID56673823
Molecular FormulaC13H7Cl2N3O2
Molecular Weight308.12 g/mol
Exact Mass306.99
IUPAC Name6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one
SMILESO=c1ccc2cc(Nc3nc(Cl)cc(Cl)n3)ccc2o1
InChIInChI=1S/C13H7Cl2N3O2/c14-10-6-11(15)18-13(17-10)16-8-2-3-9-7(5-8)1-4-12(19)20-9/h1-6H,(H,16,17,18)
InChIKeyAUOKYLMHCULXQK-UHFFFAOYSA-N
XLogP3.63
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.12
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one?
The IUPAC name of 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one (CID 56673823) is 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one.
What is the SMILES notation for 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one?
The canonical SMILES for 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one is O=c1ccc2cc(Nc3nc(Cl)cc(Cl)n3)ccc2o1.
What is the InChIKey of 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one?
The InChIKey is AUOKYLMHCULXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N3O2/c14-10-6-11(15)18-13(17-10)16-8-2-3-9-7(5-8)1-4-12(19)20-9/h1-6H,(H,16,17,18).
What are the key properties of 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one?
6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one has a molecular weight of 308.12 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,6-dichloropyrimidin-2-yl)amino]chromen-2-one is sourced from PubChem (CID 56673823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).