N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine

C14H16F3N3O — CID 110431380

IUPACN-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine
SMILESCCCCNc1nc(C(F)(F)F)nc2cc(OC)ccc12
InChIInChI=1S/C14H16F3N3O/c1-3-4-7-18-12-10-6-5-9(21-2)8-11(10)19-13(20-12)14(15,16)17/h5-6,8H,3-4,7H2,1-2H3,(H,18,19,20)
InChIKeyYWEGEQNWPUOVPS-UHFFFAOYSA-N
MW299.30 g/mol
LogP3.87
Rot. Bonds5

About N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine

N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 110431380) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID110431380
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine
SMILESCCCCNc1nc(C(F)(F)F)nc2cc(OC)ccc12
InChIInChI=1S/C14H16F3N3O/c1-3-4-7-18-12-10-6-5-9(21-2)8-11(10)19-13(20-12)14(15,16)17/h5-6,8H,3-4,7H2,1-2H3,(H,18,19,20)
InChIKeyYWEGEQNWPUOVPS-UHFFFAOYSA-N
XLogP3.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.87
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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Related Compounds

7-methoxy-N-(2-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003694
6-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21003748
7-methoxy-N-[(4-methylphenyl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 110431386
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-2-methylpropan-1-ol
CID 110433067
N-butyl-6-fluoro-2-(trifluoromethyl)quinazolin-4-amine
CID 110431648
7-methoxy-2-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 7719355
7-methoxy-N-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)quinazolin-4-amine
CID 110435775
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-methylbutanoic acid
CID 21003732
N-butyl-6-(trifluoromethyl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 76847016
N-butyl-3-chloro-7-methoxyquinoxalin-2-amine
CID 86055666
6-bromo-N-propyl-2-(trifluoromethyl)quinazolin-4-amine
CID 64981430
2-[[7-methoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-4-methylsulfanylbutanoic acid
CID 21003737

Frequently Asked Questions

What is the IUPAC name of N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine (CID 110431380) is N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine is CCCCNc1nc(C(F)(F)F)nc2cc(OC)ccc12.
What is the InChIKey of N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is YWEGEQNWPUOVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-3-4-7-18-12-10-6-5-9(21-2)8-11(10)19-13(20-12)14(15,16)17/h5-6,8H,3-4,7H2,1-2H3,(H,18,19,20).
What are the key properties of N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine?
N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 299.30 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-7-methoxy-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 110431380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).