3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline

C22H27F3N4 — CID 167137452

IUPAC3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline
SMILESCCCC1=C(CC)CC2C(=C1)NC(C)=N/C2=N\Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N4/c1-4-6-16-10-20-19(9-15(16)5-2)21(29-13(3)28-20)27-12-14-7-17(22(23,24)25)11-18(26)8-14/h7-8,10-11,19H,4-6,9,12,26H2,1-3H3,(H,27,28,29)
InChIKeyDZWRMHWVZMZZCJ-UHFFFAOYSA-N
MW404.48 g/mol
LogP5.62
Rot. Bonds5

About 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline

3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline (PubChem CID 167137452) has the molecular formula C22H27F3N4 and a molecular weight of 404.48 g/mol. Its IUPAC name is 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline
PubChem CID167137452
Molecular FormulaC22H27F3N4
Molecular Weight404.48 g/mol
Exact Mass404.22
IUPAC Name3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline
SMILESCCCC1=C(CC)CC2C(=C1)NC(C)=N/C2=N\Cc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H27F3N4/c1-4-6-16-10-20-19(9-15(16)5-2)21(29-13(3)28-20)27-12-14-7-17(22(23,24)25)11-18(26)8-14/h7-8,10-11,19H,4-6,9,12,26H2,1-3H3,(H,27,28,29)
InChIKeyDZWRMHWVZMZZCJ-UHFFFAOYSA-N
XLogP5.62
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline (CID 167137452) is 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline is CCCC1=C(CC)CC2C(=C1)NC(C)=N/C2=N\Cc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline?
The InChIKey is DZWRMHWVZMZZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4/c1-4-6-16-10-20-19(9-15(16)5-2)21(29-13(3)28-20)27-12-14-7-17(22(23,24)25)11-18(26)8-14/h7-8,10-11,19H,4-6,9,12,26H2,1-3H3,(H,27,28,29).
What are the key properties of 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline?
3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline has a molecular weight of 404.48 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-ethyl-2-methyl-7-propyl-4a,5-dihydro-1H-quinazolin-4-ylidene)amino]methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 167137452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).