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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Related Compounds

N-methyl-N-prop-1-en-2-ylquinazolin-2-amine
CID 157035873
N-(2-chloroethyl)-N-methylquinazolin-2-amine
CID 114789805
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 91610944
2,6-dimethylheptane;N-methyl-N-propan-2-ylquinazolin-2-amine
CID 167588136
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-2-[3-(dimethylamino)propoxy]-N-methyl-4-(2-methylphenoxy)pyrimidine-5-carboxamide
CID 10282144
methyl 4-[methyl(quinazolin-2-yl)amino]butanoate
CID 114789702
3-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]quinoline
CID 171056228
1-[methyl(quinazolin-2-yl)amino]propan-2-ol
CID 114789604
3-(3,3,3-trifluoropropoxy)quinoline
CID 102846999
2-(2,2,2-trifluoroethoxy)quinazoline;hydrochloride
CID 141036711
3-(6-methoxyquinolin-7-yl)oxy-N,N-dimethylpropan-1-amine
CID 76540190
3-[[4-(trifluoromethyl)phenyl]methyl]quinoline
CID 154466638

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).