6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one

C31H35F3N6O — CID 171102089

About 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one

6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one (PubChem CID 171102089) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one
• PubChem CID: 171102089
• Molecular Formula: C31H35F3N6O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.28
• IUPAC Name: 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one
• SMILES: CCC(CC)CNCc1cc(C(F)(F)F)c2ncn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2c1
• InChI: InChI=1S/C31H35F3N6O/c1-4-20(5-2)14-35-15-21-11-24-26(25(12-21)31(32,33)34)36-18-40(27(24)41)23-8-6-7-22(13-23)30(16-29(17-30)9-10-29)28-38-37-19-39(28)3/h6-8,11-13,18-20,35H,4-5,9-10,14-17H2,1-3H3
• InChIKey: HLWYBFUXEQIJMW-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 77.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one?

The IUPAC name of 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one (CID 171102089) is 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one.

What is the SMILES notation for 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one?

The canonical SMILES for 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one is CCC(CC)CNCc1cc(C(F)(F)F)c2ncn(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)c(=O)c2c1.

What is the InChIKey of 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one?

The InChIKey is HLWYBFUXEQIJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-4-20(5-2)14-35-15-21-11-24-26(25(12-21)31(32,33)34)36-18-40(27(24)41)23-8-6-7-22(13-23)30(16-29(17-30)9-10-29)28-38-37-19-39(28)3/h6-8,11-13,18-20,35H,4-5,9-10,14-17H2,1-3H3.

What are the key properties of 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one?

6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one has a molecular weight of 564.66 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-ethylbutylamino)methyl]-3-[3-[5-(4-methyl-1,2,4-triazol-3-yl)spiro[2.3]hexan-5-yl]phenyl]-8-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 171102089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).