N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine

C19H16BrFN6O2 — CID 5329032

IUPACN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIInChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25)
InChIKeyYBTGTVGEKMZEQX-UHFFFAOYSA-N
MW459.28 g/mol
LogP3.95
Rot. Bonds7

About N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine

N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine (PubChem CID 5329032) has the molecular formula C19H16BrFN6O2 and a molecular weight of 459.28 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine
PubChem CID5329032
Molecular FormulaC19H16BrFN6O2
Molecular Weight459.28 g/mol
Exact Mass458.05
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIInChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25)
InChIKeyYBTGTVGEKMZEQX-UHFFFAOYSA-N
XLogP3.95
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine (CID 5329032) is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine?
The InChIKey is YBTGTVGEKMZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O2/c1-28-17-9-13-16(10-18(17)29-7-6-27-5-4-24-26-27)22-11-23-19(13)25-15-3-2-12(20)8-14(15)21/h2-5,8-11H,6-7H2,1H3,(H,22,23,25).
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine?
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine has a molecular weight of 459.28 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(triazol-1-yl)ethoxy]quinazolin-4-amine is sourced from PubChem (CID 5329032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).