1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine

C32H36F6N4 — CID 121405693

About 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine

1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine (PubChem CID 121405693) has the molecular formula C32H36F6N4 and a molecular weight of 590.66 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine
• PubChem CID: 121405693
• Molecular Formula: C32H36F6N4
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.28
• IUPAC Name: 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine
• SMILES: CCN(CC)CCCC(C)NC1N=C(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)c2)Nc2c(C)cccc21
• InChI: InChI=1S/C32H36F6N4/c1-5-42(6-2)16-8-10-21(4)39-30-27-11-7-9-20(3)28(27)40-29(41-30)24-17-23(18-26(19-24)32(36,37)38)22-12-14-25(15-13-22)31(33,34)35/h7,9,11-15,17-19,21,30,39H,5-6,8,10,16H2,1-4H3,(H,40,41)
• InChIKey: DNJCJACOVSKYOR-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine?

The IUPAC name of 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine (CID 121405693) is 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine.

What is the SMILES notation for 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine?

The canonical SMILES for 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine is CCN(CC)CCCC(C)NC1N=C(c2cc(-c3ccc(C(F)(F)F)cc3)cc(C(F)(F)F)c2)Nc2c(C)cccc21.

What is the InChIKey of 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine?

The InChIKey is DNJCJACOVSKYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F6N4/c1-5-42(6-2)16-8-10-21(4)39-30-27-11-7-9-20(3)28(27)40-29(41-30)24-17-23(18-26(19-24)32(36,37)38)22-12-14-25(15-13-22)31(33,34)35/h7,9,11-15,17-19,21,30,39H,5-6,8,10,16H2,1-4H3,(H,40,41).

What are the key properties of 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine?

1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine has a molecular weight of 590.66 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N-diethyl-4-N-[8-methyl-2-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]phenyl]-1,4-dihydroquinazolin-4-yl]pentane-1,4-diamine is sourced from PubChem (CID 121405693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).