6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

C25H21FN6O2 — CID 23726042

IUPAC6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCOCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F
InChIInChI=1S/C25H21FN6O2/c1-33-10-11-34-24-9-3-18(13-22(24)26)17-2-8-23-21(12-17)25(29-15-28-23)31-19-4-6-20(7-5-19)32-16-27-14-30-32/h2-9,12-16H,10-11H2,1H3,(H,28,29,31)
InChIKeyMLADVMKFICBAHU-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.79
Rot. Bonds8

About 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine

6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23726042) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
PubChem CID23726042
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine
SMILESCOCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F
InChIInChI=1S/C25H21FN6O2/c1-33-10-11-34-24-9-3-18(13-22(24)26)17-2-8-23-21(12-17)25(29-15-28-23)31-19-4-6-20(7-5-19)32-16-27-14-30-32/h2-9,12-16H,10-11H2,1H3,(H,28,29,31)
InChIKeyMLADVMKFICBAHU-UHFFFAOYSA-N
XLogP4.79
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine (CID 23726042) is 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is COCCOc1ccc(-c2ccc3ncnc(Nc4ccc(-n5cncn5)cc4)c3c2)cc1F.
What is the InChIKey of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is MLADVMKFICBAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-33-10-11-34-24-9-3-18(13-22(24)26)17-2-8-23-21(12-17)25(29-15-28-23)31-19-4-6-20(7-5-19)32-16-27-14-30-32/h2-9,12-16H,10-11H2,1H3,(H,28,29,31).
What are the key properties of 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine?
6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 456.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-fluoro-4-(2-methoxyethoxy)phenyl]-N-[4-(1,2,4-triazol-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23726042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).