3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one

C13H14F3N3O — CID 117263751

IUPAC3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESCNCCCn1cnc2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C13H14F3N3O/c1-17-6-3-7-19-8-18-10-5-2-4-9(13(14,15)16)11(10)12(19)20/h2,4-5,8,17H,3,6-7H2,1H3
InChIKeyBOMUVFSBWNOSTG-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.02
Rot. Bonds4

About 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one

3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 117263751) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
PubChem CID117263751
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one
SMILESCNCCCn1cnc2cccc(C(F)(F)F)c2c1=O
InChIInChI=1S/C13H14F3N3O/c1-17-6-3-7-19-8-18-10-5-2-4-9(13(14,15)16)11(10)12(19)20/h2,4-5,8,17H,3,6-7H2,1H3
InChIKeyBOMUVFSBWNOSTG-UHFFFAOYSA-N
XLogP2.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.02
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

5-bromo-3-[3-(methylamino)propyl]quinazolin-4-one
CID 117263765
2-[4-oxo-5-(trifluoromethyl)quinazolin-3-yl]acetaldehyde
CID 117263455
8-fluoro-3-[3-(methylamino)propyl]quinazolin-4-one
CID 117264812
7-fluoro-3-[3-(methylamino)propyl]quinazolin-4-one
CID 117264462
5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one
CID 165403766
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 71795223
5-bromo-6-methyl-3-[3-(methylamino)propyl]pyrimidin-4-one
CID 66310691
3-(4-oxoquinazolin-3-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 4870595
3-[3-(2-tert-butyl-6-methylphenoxy)propyl]quinazolin-4-one
CID 2300171
1-[3-(methylamino)propyl]-5-(trifluoromethyl)pyridin-2-one
CID 63279700
N-[2-(methylamino)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide;hydrochloride
CID 119502460
3-pyrrolidin-3-yl-5-(trifluoromethyl)quinazolin-4-one
CID 117263512

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one (CID 117263751) is 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one is CNCCCn1cnc2cccc(C(F)(F)F)c2c1=O.
What is the InChIKey of 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is BOMUVFSBWNOSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c1-17-6-3-7-19-8-18-10-5-2-4-9(13(14,15)16)11(10)12(19)20/h2,4-5,8,17H,3,6-7H2,1H3.
What are the key properties of 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one?
3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 285.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propyl]-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 117263751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).