N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine

C21H20F6N4O — CID 90729707

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine
SMILESCN(C)CCCON(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc2ccccc2n1
InChIInChI=1S/C21H20F6N4O/c1-30(2)8-5-9-32-31(19-28-13-14-6-3-4-7-18(14)29-19)17-11-15(20(22,23)24)10-16(12-17)21(25,26)27/h3-4,6-7,10-13H,5,8-9H2,1-2H3
InChIKeyUGFOIJBOOJGFIH-UHFFFAOYSA-N
MW458.41 g/mol
LogP5.69
Rot. Bonds7

About N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine (PubChem CID 90729707) has the molecular formula C21H20F6N4O and a molecular weight of 458.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine
PubChem CID90729707
Molecular FormulaC21H20F6N4O
Molecular Weight458.41 g/mol
Exact Mass458.15
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine
SMILESCN(C)CCCON(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc2ccccc2n1
InChIInChI=1S/C21H20F6N4O/c1-30(2)8-5-9-32-31(19-28-13-14-6-3-4-7-18(14)29-19)17-11-15(20(22,23)24)10-16(12-17)21(25,26)27/h3-4,6-7,10-13H,5,8-9H2,1-2H3
InChIKeyUGFOIJBOOJGFIH-UHFFFAOYSA-N
XLogP5.69
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine (CID 90729707) is N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine is CN(C)CCCON(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc2ccccc2n1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine?
The InChIKey is UGFOIJBOOJGFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O/c1-30(2)8-5-9-32-31(19-28-13-14-6-3-4-7-18(14)29-19)17-11-15(20(22,23)24)10-16(12-17)21(25,26)27/h3-4,6-7,10-13H,5,8-9H2,1-2H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine has a molecular weight of 458.41 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-N-[3-(dimethylamino)propoxy]quinazolin-2-amine is sourced from PubChem (CID 90729707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).