N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine

C17H15ClFN3 — CID 21003823

IUPACN-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine
SMILESCC(C)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C17H15ClFN3/c1-10(2)16-21-15-6-4-3-5-12(15)17(22-16)20-11-7-8-14(19)13(18)9-11/h3-10H,1-2H3,(H,20,21,22)
InChIKeyCUBHQHSQOJJTHH-UHFFFAOYSA-N
MW315.78 g/mol
LogP5.29
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine (PubChem CID 21003823) has the molecular formula C17H15ClFN3 and a molecular weight of 315.78 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine
PubChem CID21003823
Molecular FormulaC17H15ClFN3
Molecular Weight315.78 g/mol
Exact Mass315.09
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine
SMILESCC(C)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1
InChIInChI=1S/C17H15ClFN3/c1-10(2)16-21-15-6-4-3-5-12(15)17(22-16)20-11-7-8-14(19)13(18)9-11/h3-10H,1-2H3,(H,20,21,22)
InChIKeyCUBHQHSQOJJTHH-UHFFFAOYSA-N
XLogP5.29
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.78
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine (CID 21003823) is N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine is CC(C)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine?
The InChIKey is CUBHQHSQOJJTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3/c1-10(2)16-21-15-6-4-3-5-12(15)17(22-16)20-11-7-8-14(19)13(18)9-11/h3-10H,1-2H3,(H,20,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine has a molecular weight of 315.78 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine is sourced from PubChem (CID 21003823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).