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

C19H17BrClFN6O2 — CID 22625057

IUPACN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1cncn1.Cl
InChIInChI=1S/C19H16BrFN6O2.ClH/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21;/h2-3,6-11H,4-5H2,1H3,(H,23,24,26);1H
InChIKeyULIDQZITUSUWHW-UHFFFAOYSA-N
MW495.74 g/mol
LogP4.38
Rot. Bonds7

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

N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride (PubChem CID 22625057) has the molecular formula C19H17BrClFN6O2 and a molecular weight of 495.74 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
PubChem CID22625057
Molecular FormulaC19H17BrClFN6O2
Molecular Weight495.74 g/mol
Exact Mass494.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1cncn1.Cl
InChIInChI=1S/C19H16BrFN6O2.ClH/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21;/h2-3,6-11H,4-5H2,1H3,(H,23,24,26);1H
InChIKeyULIDQZITUSUWHW-UHFFFAOYSA-N
XLogP4.38
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.74
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(4-bromo-2-fluorophenyl)-6-[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propoxy]-7-methoxyquinazolin-4-amine
CID 86729523
4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]-1-(trihydroxymethyl)piperidine-2,2,3,3,4,5,5,6,6-nonol
CID 91116038
6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573031
6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573152
[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
CID 91054540
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(6-methyl-2-pyridinyl)methoxy]quinazolin-4-amine
CID 118884409
N-(4-chloro-2-fluorophenyl)-7-[2-(2,5-dimethylimidazol-1-yl)ethoxy]-6-methoxyquinazolin-4-amine;hydrochloride
CID 22625051
N-(4-chloro-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10982156

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride (CID 22625057) is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1cncn1.Cl.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride?
The InChIKey is ULIDQZITUSUWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrFN6O2.ClH/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21;/h2-3,6-11H,4-5H2,1H3,(H,23,24,26);1H.
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride?
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride has a molecular weight of 495.74 g/mol, XLogP of 4.38, 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-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 22625057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).