3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one

C20H12Cl3N3O2 — CID 53308926

IUPAC3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one
SMILESO=c1nc2ccccn2cc1Cc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H12Cl3N3O2/c21-15-10-16(22)20(25-18(15)23)28-14-6-4-12(5-7-14)9-13-11-26-8-2-1-3-17(26)24-19(13)27/h1-8,10-11H,9H2
InChIKeyQFPXGYGEZIILLE-UHFFFAOYSA-N
MW432.69 g/mol
LogP5.43
Rot. Bonds4

About 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one

3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one (PubChem CID 53308926) has the molecular formula C20H12Cl3N3O2 and a molecular weight of 432.69 g/mol. Its IUPAC name is 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one.

Molecular Properties

Compound Name3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one
PubChem CID53308926
Molecular FormulaC20H12Cl3N3O2
Molecular Weight432.69 g/mol
Exact Mass431.00
IUPAC Name3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one
SMILESO=c1nc2ccccn2cc1Cc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H12Cl3N3O2/c21-15-10-16(22)20(25-18(15)23)28-14-6-4-12(5-7-14)9-13-11-26-8-2-1-3-17(26)24-19(13)27/h1-8,10-11H,9H2
InChIKeyQFPXGYGEZIILLE-UHFFFAOYSA-N
XLogP5.43
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.69
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one 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 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one?
The IUPAC name of 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one (CID 53308926) is 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one.
What is the SMILES notation for 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one?
The canonical SMILES for 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one is O=c1nc2ccccn2cc1Cc1ccc(Oc2nc(Cl)c(Cl)cc2Cl)cc1.
What is the InChIKey of 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one?
The InChIKey is QFPXGYGEZIILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3O2/c21-15-10-16(22)20(25-18(15)23)28-14-6-4-12(5-7-14)9-13-11-26-8-2-1-3-17(26)24-19(13)27/h1-8,10-11H,9H2.
What are the key properties of 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one?
3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one has a molecular weight of 432.69 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3,5,6-trichloro-2-pyridinyl)oxy]phenyl]methyl]pyrido[1,2-a]pyrimidin-2-one is sourced from PubChem (CID 53308926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).