6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine

C18H15BrF2N8O — CID 166568027

IUPAC6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine
SMILESCC(c1nccnc1-n1nccn1)N(C)c1ncnc2c(OC(F)F)cc(Br)cc12
InChIInChI=1S/C18H15BrF2N8O/c1-10(14-17(23-4-3-22-14)29-26-5-6-27-29)28(2)16-12-7-11(19)8-13(30-18(20)21)15(12)24-9-25-16/h3-10,18H,1-2H3
InChIKeyIUQJXRGFTMYNEY-UHFFFAOYSA-N
MW477.27 g/mol
LogP3.56
Rot. Bonds6

About 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine

6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine (PubChem CID 166568027) has the molecular formula C18H15BrF2N8O and a molecular weight of 477.27 g/mol. Its IUPAC name is 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine
PubChem CID166568027
Molecular FormulaC18H15BrF2N8O
Molecular Weight477.27 g/mol
Exact Mass476.05
IUPAC Name6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine
SMILESCC(c1nccnc1-n1nccn1)N(C)c1ncnc2c(OC(F)F)cc(Br)cc12
InChIInChI=1S/C18H15BrF2N8O/c1-10(14-17(23-4-3-22-14)29-26-5-6-27-29)28(2)16-12-7-11(19)8-13(30-18(20)21)15(12)24-9-25-16/h3-10,18H,1-2H3
InChIKeyIUQJXRGFTMYNEY-UHFFFAOYSA-N
XLogP3.56
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.27
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine (CID 166568027) is 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine is CC(c1nccnc1-n1nccn1)N(C)c1ncnc2c(OC(F)F)cc(Br)cc12.
What is the InChIKey of 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine?
The InChIKey is IUQJXRGFTMYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF2N8O/c1-10(14-17(23-4-3-22-14)29-26-5-6-27-29)28(2)16-12-7-11(19)8-13(30-18(20)21)15(12)24-9-25-16/h3-10,18H,1-2H3.
What are the key properties of 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine?
6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine has a molecular weight of 477.27 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(difluoromethoxy)-N-methyl-N-[1-[3-(triazol-2-yl)pyrazin-2-yl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 166568027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).