6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde

C21H12F3N3O3 — CID 58439664

IUPAC6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde
SMILESO=Cc1ccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)nc1
InChIInChI=1S/C21H12F3N3O3/c22-13-5-17(23)16(18(24)6-13)9-27-11-26-21(29)15-7-14(2-3-19(15)27)30-20-4-1-12(10-28)8-25-20/h1-8,10-11H,9H2
InChIKeyFHVMXVSTZKAUEU-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.86
Rot. Bonds5

About 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde

6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde (PubChem CID 58439664) has the molecular formula C21H12F3N3O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde
PubChem CID58439664
Molecular FormulaC21H12F3N3O3
Molecular Weight411.34 g/mol
Exact Mass411.08
IUPAC Name6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde
SMILESO=Cc1ccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)nc1
InChIInChI=1S/C21H12F3N3O3/c22-13-5-17(23)16(18(24)6-13)9-27-11-26-21(29)15-7-14(2-3-19(15)27)30-20-4-1-12(10-28)8-25-20/h1-8,10-11H,9H2
InChIKeyFHVMXVSTZKAUEU-UHFFFAOYSA-N
XLogP3.86
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde?
The IUPAC name of 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde (CID 58439664) is 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde.
What is the SMILES notation for 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde?
The canonical SMILES for 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde is O=Cc1ccc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)nc1.
What is the InChIKey of 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde?
The InChIKey is FHVMXVSTZKAUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F3N3O3/c22-13-5-17(23)16(18(24)6-13)9-27-11-26-21(29)15-7-14(2-3-19(15)27)30-20-4-1-12(10-28)8-25-20/h1-8,10-11H,9H2.
What are the key properties of 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde?
6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde has a molecular weight of 411.34 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxypyridine-3-carbaldehyde is sourced from PubChem (CID 58439664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).