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

C13H11BrF2N6O2 — CID 178009239

IUPAC8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OCc2ncn(C(F)F)n2)c2c(N)ncnc2c1Br
InChIInChI=1S/C13H11BrF2N6O2/c1-23-7-2-6(9-11(10(7)14)18-4-19-12(9)17)24-3-8-20-5-22(21-8)13(15)16/h2,4-5,13H,3H2,1H3,(H2,17,18,19)
InChIKeyFKICWQIHNGVZST-UHFFFAOYSA-N
MW401.17 g/mol
LogP2.55
Rot. Bonds5

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

8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine (PubChem CID 178009239) has the molecular formula C13H11BrF2N6O2 and a molecular weight of 401.17 g/mol. Its IUPAC name is 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine
PubChem CID178009239
Molecular FormulaC13H11BrF2N6O2
Molecular Weight401.17 g/mol
Exact Mass400.01
IUPAC Name8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc(OCc2ncn(C(F)F)n2)c2c(N)ncnc2c1Br
InChIInChI=1S/C13H11BrF2N6O2/c1-23-7-2-6(9-11(10(7)14)18-4-19-12(9)17)24-3-8-20-5-22(21-8)13(15)16/h2,4-5,13H,3H2,1H3,(H2,17,18,19)
InChIKeyFKICWQIHNGVZST-UHFFFAOYSA-N
XLogP2.55
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.17
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine?
The IUPAC name of 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine (CID 178009239) is 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine is COc1cc(OCc2ncn(C(F)F)n2)c2c(N)ncnc2c1Br.
What is the InChIKey of 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine?
The InChIKey is FKICWQIHNGVZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N6O2/c1-23-7-2-6(9-11(10(7)14)18-4-19-12(9)17)24-3-8-20-5-22(21-8)13(15)16/h2,4-5,13H,3H2,1H3,(H2,17,18,19).
What are the key properties of 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine?
8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 401.17 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-[[1-(difluoromethyl)-1,2,4-triazol-3-yl]methoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 178009239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).