N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide

C25H22FN3O — CID 90655963

IUPACN-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide
SMILESCCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
InChIInChI=1S/C25H22FN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3
InChIKeySNPROBKQRPJVLP-UHFFFAOYSA-N
MW399.47 g/mol
LogP5.41
Rot. Bonds5

About N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide

N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide (PubChem CID 90655963) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide
PubChem CID90655963
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC NameN-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide
SMILESCCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1
InChIInChI=1S/C25H22FN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3
InChIKeySNPROBKQRPJVLP-UHFFFAOYSA-N
XLogP5.41
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide (CID 90655963) is N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide is CCN(Cc1ccc(C)cc1)C(=O)c1nc(-c2ccccc2F)c2ccccc2n1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
The InChIKey is SNPROBKQRPJVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-3-29(16-18-14-12-17(2)13-15-18)25(30)24-27-22-11-7-5-9-20(22)23(28-24)19-8-4-6-10-21(19)26/h4-15H,3,16H2,1-2H3.
What are the key properties of N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide?
N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-N-[(4-methylphenyl)methyl]quinazoline-2-carboxamide is sourced from PubChem (CID 90655963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).