2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

C22H23F3N3OP — CID 175277340

IUPAC2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1nc(C2CC2)nc2ccc(P(C)(C)=O)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N3OP/c1-13(15-5-4-6-16(11-15)22(23,24)25)26-21-18-12-17(30(2,3)29)9-10-19(18)27-20(28-21)14-7-8-14/h4-6,9-14H,7-8H2,1-3H3,(H,26,27,28)
InChIKeyDIQQVBFGUHJGFL-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.95
Rot. Bonds5

About 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine

2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (PubChem CID 175277340) has the molecular formula C22H23F3N3OP and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
PubChem CID175277340
Molecular FormulaC22H23F3N3OP
Molecular Weight433.41 g/mol
Exact Mass433.15
IUPAC Name2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1nc(C2CC2)nc2ccc(P(C)(C)=O)cc12)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H23F3N3OP/c1-13(15-5-4-6-16(11-15)22(23,24)25)26-21-18-12-17(30(2,3)29)9-10-19(18)27-20(28-21)14-7-8-14/h4-6,9-14H,7-8H2,1-3H3,(H,26,27,28)
InChIKeyDIQQVBFGUHJGFL-UHFFFAOYSA-N
XLogP5.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 164897536
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
CID 175836509
3-cyclopropyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 133478223
6-(cyclohexen-1-yl)-2-cyclopropyl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 164948884
methyl 2-[5-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-2-oxo-1-pyridinyl]acetate
CID 135176728
trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 135176566
2-cyclopropyl-N-[1-(4-fluorophenyl)ethyl]-6,7-dimethoxyquinazolin-4-amine
CID 169132977
3-cyclopropyl-1-phenyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxamide
CID 18270656
7-methoxy-2-methyl-6-(4-oxo-1,4λ5-azaphosphinan-4-yl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 163808557
7-methoxy-2-methyl-6-[1-[(3S)-oxolan-3-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146450
7-methoxy-2-methyl-6-[1-[(2R)-oxolan-2-yl]ethoxy]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 170146475
4-bromo-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
CID 43110480

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine (CID 175277340) is 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is CC(Nc1nc(C2CC2)nc2ccc(P(C)(C)=O)cc12)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
The InChIKey is DIQQVBFGUHJGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N3OP/c1-13(15-5-4-6-16(11-15)22(23,24)25)26-21-18-12-17(30(2,3)29)9-10-19(18)27-20(28-21)14-7-8-14/h4-6,9-14H,7-8H2,1-3H3,(H,26,27,28).
What are the key properties of 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine?
2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine has a molecular weight of 433.41 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 175277340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).