8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine

C14H13BrF2N6O2 — CID 178009256

IUPAC8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(O[C@H](C)c2ncn(C(F)F)n2)c2c(N)ncnc2c1Br
InChIInChI=1S/C14H13BrF2N6O2/c1-6(13-21-5-23(22-13)14(16)17)25-7-3-8(24-2)10(15)11-9(7)12(18)20-4-19-11/h3-6,14H,1-2H3,(H2,18,19,20)/t6-/m1/s1
InChIKeyNRNGBQIHKNXGEP-ZCFIWIBFSA-N
MW415.20 g/mol
LogP3.11
Rot. Bonds5

About 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine

8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine (PubChem CID 178009256) has the molecular formula C14H13BrF2N6O2 and a molecular weight of 415.20 g/mol. Its IUPAC name is 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine
PubChem CID178009256
Molecular FormulaC14H13BrF2N6O2
Molecular Weight415.20 g/mol
Exact Mass414.03
IUPAC Name8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(O[C@H](C)c2ncn(C(F)F)n2)c2c(N)ncnc2c1Br
InChIInChI=1S/C14H13BrF2N6O2/c1-6(13-21-5-23(22-13)14(16)17)25-7-3-8(24-2)10(15)11-9(7)12(18)20-4-19-11/h3-6,14H,1-2H3,(H2,18,19,20)/t6-/m1/s1
InChIKeyNRNGBQIHKNXGEP-ZCFIWIBFSA-N
XLogP3.11
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine?
The IUPAC name of 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine (CID 178009256) is 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine is COc1cc(O[C@H](C)c2ncn(C(F)F)n2)c2c(N)ncnc2c1Br.
What is the InChIKey of 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine?
The InChIKey is NRNGBQIHKNXGEP-ZCFIWIBFSA-N. The full InChI is InChI=1S/C14H13BrF2N6O2/c1-6(13-21-5-23(22-13)14(16)17)25-7-3-8(24-2)10(15)11-9(7)12(18)20-4-19-11/h3-6,14H,1-2H3,(H2,18,19,20)/t6-/m1/s1.
What are the key properties of 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine?
8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 415.20 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-[(1R)-1-[1-(difluoromethyl)-1,2,4-triazol-3-yl]ethoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 178009256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).