N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane

C31H29ClFN3O — CID 171539522

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane (PubChem CID 171539522) has the molecular formula C31H29ClFN3O and a molecular weight of 514.04 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
• PubChem CID: 171539522
• Molecular Formula: C31H29ClFN3O
• Molecular Weight: 514.04 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
• SMILES: CC.CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
• InChI: InChI=1S/C29H23ClFN3O.C2H6/c1-2-19-6-8-21(9-7-19)22-10-12-27-25(15-22)29(33-18-32-27)34-24-11-13-28(26(30)16-24)35-17-20-4-3-5-23(31)14-20;1-2/h3-16,18H,2,17H2,1H3,(H,32,33,34);1-2H3
• InChIKey: WNOYSDYIORZEIU-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.04
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane (CID 171539522) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane is CC.CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane?

The InChIKey is WNOYSDYIORZEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O.C2H6/c1-2-19-6-8-21(9-7-19)22-10-12-27-25(15-22)29(33-18-32-27)34-24-11-13-28(26(30)16-24)35-17-20-4-3-5-23(31)14-20;1-2/h3-16,18H,2,17H2,1H3,(H,32,33,34);1-2H3.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane has a molecular weight of 514.04 g/mol, XLogP of 9.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane is sourced from PubChem (CID 171539522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).