6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine

C19H14BrF2N7O — CID 166568131

IUPAC6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2c(OC(F)F)cc(Br)cc12)c1nccnc1-c1ncccn1
InChIInChI=1S/C19H14BrF2N7O/c1-10(14-16(24-6-5-23-14)18-25-3-2-4-26-18)29-17-12-7-11(20)8-13(30-19(21)22)15(12)27-9-28-17/h2-10,19H,1H3,(H,27,28,29)
InChIKeyLCIUDOSMDHWYAK-UHFFFAOYSA-N
MW474.27 g/mol
LogP4.41
Rot. Bonds6

About 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine

6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine (PubChem CID 166568131) has the molecular formula C19H14BrF2N7O and a molecular weight of 474.27 g/mol. Its IUPAC name is 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine
PubChem CID166568131
Molecular FormulaC19H14BrF2N7O
Molecular Weight474.27 g/mol
Exact Mass473.04
IUPAC Name6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2c(OC(F)F)cc(Br)cc12)c1nccnc1-c1ncccn1
InChIInChI=1S/C19H14BrF2N7O/c1-10(14-16(24-6-5-23-14)18-25-3-2-4-26-18)29-17-12-7-11(20)8-13(30-19(21)22)15(12)27-9-28-17/h2-10,19H,1H3,(H,27,28,29)
InChIKeyLCIUDOSMDHWYAK-UHFFFAOYSA-N
XLogP4.41
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine (CID 166568131) is 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine is CC(Nc1ncnc2c(OC(F)F)cc(Br)cc12)c1nccnc1-c1ncccn1.
What is the InChIKey of 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine?
The InChIKey is LCIUDOSMDHWYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N7O/c1-10(14-16(24-6-5-23-14)18-25-3-2-4-26-18)29-17-12-7-11(20)8-13(30-19(21)22)15(12)27-9-28-17/h2-10,19H,1H3,(H,27,28,29).
What are the key properties of 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine?
6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine has a molecular weight of 474.27 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(difluoromethoxy)-N-[1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 166568131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).