5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine

C25H21F6N5 — CID 87758258

About 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine

5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine (PubChem CID 87758258) has the molecular formula C25H21F6N5 and a molecular weight of 505.47 g/mol. Its IUPAC name is 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine
• PubChem CID: 87758258
• Molecular Formula: C25H21F6N5
• Molecular Weight: 505.47 g/mol
• Exact Mass: 505.17
• IUPAC Name: 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine
• SMILES: CC(C)Cc1cc(-c2ncccc2C(F)(F)F)cc2nc(N)nc(Nc3ccc(C(F)(F)F)cc3)c12
• InChI: InChI=1S/C25H21F6N5/c1-13(2)10-14-11-15(21-18(25(29,30)31)4-3-9-33-21)12-19-20(14)22(36-23(32)35-19)34-17-7-5-16(6-8-17)24(26,27)28/h3-9,11-13H,10H2,1-2H3,(H3,32,34,35,36)
• InChIKey: OYAJJHSVWAYJED-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 76.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.47
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine?

The IUPAC name of 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine (CID 87758258) is 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine.

What is the SMILES notation for 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine?

The canonical SMILES for 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine is CC(C)Cc1cc(-c2ncccc2C(F)(F)F)cc2nc(N)nc(Nc3ccc(C(F)(F)F)cc3)c12.

What is the InChIKey of 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine?

The InChIKey is OYAJJHSVWAYJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5/c1-13(2)10-14-11-15(21-18(25(29,30)31)4-3-9-33-21)12-19-20(14)22(36-23(32)35-19)34-17-7-5-16(6-8-17)24(26,27)28/h3-9,11-13H,10H2,1-2H3,(H3,32,34,35,36).

What are the key properties of 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine?

5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine has a molecular weight of 505.47 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-methylpropyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazoline-2,4-diamine is sourced from PubChem (CID 87758258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).