2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline

C25H18F3N3O2 — CID 67689143

IUPAC2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline
SMILESCOc1cc(C(F)(F)F)ccc1OCC#Cc1nc(-c2ncc3ccccc3n2)ccc1C
InChIInChI=1S/C25H18F3N3O2/c1-16-9-11-21(24-29-15-17-6-3-4-7-20(17)31-24)30-19(16)8-5-13-33-22-12-10-18(25(26,27)28)14-23(22)32-2/h3-4,6-7,9-12,14-15H,13H2,1-2H3
InChIKeyYQGHNPVIUCXSSF-UHFFFAOYSA-N
MW449.43 g/mol
LogP5.46
Rot. Bonds4

About 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline

2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline (PubChem CID 67689143) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline.

Molecular Properties

Compound Name2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline
PubChem CID67689143
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline
SMILESCOc1cc(C(F)(F)F)ccc1OCC#Cc1nc(-c2ncc3ccccc3n2)ccc1C
InChIInChI=1S/C25H18F3N3O2/c1-16-9-11-21(24-29-15-17-6-3-4-7-20(17)31-24)30-19(16)8-5-13-33-22-12-10-18(25(26,27)28)14-23(22)32-2/h3-4,6-7,9-12,14-15H,13H2,1-2H3
InChIKeyYQGHNPVIUCXSSF-UHFFFAOYSA-N
XLogP5.46
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline?
The IUPAC name of 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline (CID 67689143) is 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline.
What is the SMILES notation for 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline?
The canonical SMILES for 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline is COc1cc(C(F)(F)F)ccc1OCC#Cc1nc(-c2ncc3ccccc3n2)ccc1C.
What is the InChIKey of 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline?
The InChIKey is YQGHNPVIUCXSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c1-16-9-11-21(24-29-15-17-6-3-4-7-20(17)31-24)30-19(16)8-5-13-33-22-12-10-18(25(26,27)28)14-23(22)32-2/h3-4,6-7,9-12,14-15H,13H2,1-2H3.
What are the key properties of 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline?
2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline has a molecular weight of 449.43 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[2-methoxy-4-(trifluoromethyl)phenoxy]prop-1-ynyl]-5-methyl-2-pyridinyl]quinazoline is sourced from PubChem (CID 67689143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).