2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine

C24H18FN5O — CID 53012983

IUPAC2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine
SMILESCc1cccc(CNc2nc(-c3nnc(-c4ccc(F)cc4)o3)nc3ccccc23)c1
InChIInChI=1S/C24H18FN5O/c1-15-5-4-6-16(13-15)14-26-21-19-7-2-3-8-20(19)27-22(28-21)24-30-29-23(31-24)17-9-11-18(25)12-10-17/h2-13H,14H2,1H3,(H,26,27,28)
InChIKeyKEZDPLCINCTDSD-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.41
Rot. Bonds5

About 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine

2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine (PubChem CID 53012983) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine
PubChem CID53012983
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine
SMILESCc1cccc(CNc2nc(-c3nnc(-c4ccc(F)cc4)o3)nc3ccccc23)c1
InChIInChI=1S/C24H18FN5O/c1-15-5-4-6-16(13-15)14-26-21-19-7-2-3-8-20(19)27-22(28-21)24-30-29-23(31-24)17-9-11-18(25)12-10-17/h2-13H,14H2,1H3,(H,26,27,28)
InChIKeyKEZDPLCINCTDSD-UHFFFAOYSA-N
XLogP5.41
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine (CID 53012983) is 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine is Cc1cccc(CNc2nc(-c3nnc(-c4ccc(F)cc4)o3)nc3ccccc23)c1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
The InChIKey is KEZDPLCINCTDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O/c1-15-5-4-6-16(13-15)14-26-21-19-7-2-3-8-20(19)27-22(28-21)24-30-29-23(31-24)17-9-11-18(25)12-10-17/h2-13H,14H2,1H3,(H,26,27,28).
What are the key properties of 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine?
2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine has a molecular weight of 411.44 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(3-methylphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 53012983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).