N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine

C20H19F3N4 — CID 175836509

IUPACN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
SMILES[2H]c1ccc2nc(C3CC3)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C20H19F3N4/c1-11(13-8-14(20(21,22)23)10-15(24)9-13)25-19-16-4-2-3-5-17(16)26-18(27-19)12-6-7-12/h2-5,8-12H,6-7,24H2,1H3,(H,25,26,27)/i2D
InChIKeyJJUIFAJEQUFQNL-VMNATFBRSA-N
MW373.40 g/mol
LogP5.28
Rot. Bonds4

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine (PubChem CID 175836509) has the molecular formula C20H19F3N4 and a molecular weight of 373.40 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine.

Molecular Properties

Compound NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
PubChem CID175836509
Molecular FormulaC20H19F3N4
Molecular Weight373.40 g/mol
Exact Mass373.16
IUPAC NameN-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine
SMILES[2H]c1ccc2nc(C3CC3)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C20H19F3N4/c1-11(13-8-14(20(21,22)23)10-15(24)9-13)25-19-16-4-2-3-5-17(16)26-18(27-19)12-6-7-12/h2-5,8-12H,6-7,24H2,1H3,(H,25,26,27)/i2D
InChIKeyJJUIFAJEQUFQNL-VMNATFBRSA-N
XLogP5.28
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.40
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175324522
2-cyclopropyl-6-dimethylphosphoryl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 175277340
(7S,10S)-N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,7,10-trimethyl-7,8,9,10-tetrahydro-[1,4]dioxocino[2,3-g]quinazolin-4-amine
CID 167153895
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-8-methyl-4-piperidin-4-yl-[1,3]dioxolo[4,5-h]quinazolin-6-amine
CID 165178668
4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
CID 174211152
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(1-imino-1-oxothian-4-yl)-7-methoxy-2-methylquinazolin-4-amine
CID 170316397
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 166066167
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
CID 175277359
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(2-cyclopropylethynyl)-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
CID 163365574
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine
CID 176726100

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine?
The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine (CID 175836509) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine.
What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine?
The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine is [2H]c1ccc2nc(C3CC3)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2c1.
What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine?
The InChIKey is JJUIFAJEQUFQNL-VMNATFBRSA-N. The full InChI is InChI=1S/C20H19F3N4/c1-11(13-8-14(20(21,22)23)10-15(24)9-13)25-19-16-4-2-3-5-17(16)26-18(27-19)12-6-7-12/h2-5,8-12H,6-7,24H2,1H3,(H,25,26,27)/i2D.
What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine?
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine has a molecular weight of 373.40 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-6-deuterioquinazolin-4-amine is sourced from PubChem (CID 175836509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).