4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline

C25H22BrFN4O2 — CID 22649258

IUPAC4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline
SMILESCOc1cc2c(Oc3ccc(F)cc3Br)ncnc2cc1C#CCCCCn1ccnc1C
InChIInChI=1S/C25H22BrFN4O2/c1-17-28-10-12-31(17)11-6-4-3-5-7-18-13-22-20(15-24(18)32-2)25(30-16-29-22)33-23-9-8-19(27)14-21(23)26/h8-10,12-16H,3-4,6,11H2,1-2H3
InChIKeyUYJCUNUJYLRARC-UHFFFAOYSA-N
MW509.38 g/mol
LogP6.06
Rot. Bonds7

About 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline

4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline (PubChem CID 22649258) has the molecular formula C25H22BrFN4O2 and a molecular weight of 509.38 g/mol. Its IUPAC name is 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline.

Molecular Properties

Compound Name4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline
PubChem CID22649258
Molecular FormulaC25H22BrFN4O2
Molecular Weight509.38 g/mol
Exact Mass508.09
IUPAC Name4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline
SMILESCOc1cc2c(Oc3ccc(F)cc3Br)ncnc2cc1C#CCCCCn1ccnc1C
InChIInChI=1S/C25H22BrFN4O2/c1-17-28-10-12-31(17)11-6-4-3-5-7-18-13-22-20(15-24(18)32-2)25(30-16-29-22)33-23-9-8-19(27)14-21(23)26/h8-10,12-16H,3-4,6,11H2,1-2H3
InChIKeyUYJCUNUJYLRARC-UHFFFAOYSA-N
XLogP6.06
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline?
The IUPAC name of 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline (CID 22649258) is 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline.
What is the SMILES notation for 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline?
The canonical SMILES for 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline is COc1cc2c(Oc3ccc(F)cc3Br)ncnc2cc1C#CCCCCn1ccnc1C.
What is the InChIKey of 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline?
The InChIKey is UYJCUNUJYLRARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN4O2/c1-17-28-10-12-31(17)11-6-4-3-5-7-18-13-22-20(15-24(18)32-2)25(30-16-29-22)33-23-9-8-19(27)14-21(23)26/h8-10,12-16H,3-4,6,11H2,1-2H3.
What are the key properties of 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline?
4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline has a molecular weight of 509.38 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluorophenoxy)-6-methoxy-7-[6-(2-methylimidazol-1-yl)hex-1-ynyl]quinazoline is sourced from PubChem (CID 22649258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).