8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C24H19FN6O — CID 54584244

IUPAC8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)cc1F
InChIInChI=1S/C24H19FN6O/c1-15-27-14-31(30-15)19-9-7-18(8-10-19)28-24-26-13-17-4-3-5-20(23(17)29-24)16-6-11-22(32-2)21(25)12-16/h3-14H,1-2H3,(H,26,28,29)
InChIKeyNCUDSKLYBDQTIW-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.08
Rot. Bonds5

About 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 54584244) has the molecular formula C24H19FN6O and a molecular weight of 426.46 g/mol. Its IUPAC name is 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID54584244
Molecular FormulaC24H19FN6O
Molecular Weight426.46 g/mol
Exact Mass426.16
IUPAC Name8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCOc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)cc1F
InChIInChI=1S/C24H19FN6O/c1-15-27-14-31(30-15)19-9-7-18(8-10-19)28-24-26-13-17-4-3-5-20(23(17)29-24)16-6-11-22(32-2)21(25)12-16/h3-14H,1-2H3,(H,26,28,29)
InChIKeyNCUDSKLYBDQTIW-UHFFFAOYSA-N
XLogP5.08
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 54584244) is 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is COc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(C)n5)cc4)nc23)cc1F.
What is the InChIKey of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is NCUDSKLYBDQTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O/c1-15-27-14-31(30-15)19-9-7-18(8-10-19)28-24-26-13-17-4-3-5-20(23(17)29-24)16-6-11-22(32-2)21(25)12-16/h3-14H,1-2H3,(H,26,28,29).
What are the key properties of 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 426.46 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-4-methoxyphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 54584244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).