N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine

C16H20F3N3O — CID 154835565

IUPACN-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC(C)COCCCNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C16H20F3N3O/c1-11(2)10-23-9-5-8-20-14-12-6-3-4-7-13(12)21-15(22-14)16(17,18)19/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,21,22)
InChIKeyGWGROFQDLLVLFR-UHFFFAOYSA-N
MW327.35 g/mol
LogP4.12
Rot. Bonds7

About N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine

N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 154835565) has the molecular formula C16H20F3N3O and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID154835565
Molecular FormulaC16H20F3N3O
Molecular Weight327.35 g/mol
Exact Mass327.16
IUPAC NameN-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCC(C)COCCCNc1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C16H20F3N3O/c1-11(2)10-23-9-5-8-20-14-12-6-3-4-7-13(12)21-15(22-14)16(17,18)19/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,21,22)
InChIKeyGWGROFQDLLVLFR-UHFFFAOYSA-N
XLogP4.12
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine (CID 154835565) is N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine is CC(C)COCCCNc1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is GWGROFQDLLVLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O/c1-11(2)10-23-9-5-8-20-14-12-6-3-4-7-13(12)21-15(22-14)16(17,18)19/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,20,21,22).
What are the key properties of N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine?
N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 327.35 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropoxy)propyl]-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 154835565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).