2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one

C20H15F3N4O2 — CID 135855761

IUPAC2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2/c1-2-9-27(14-6-4-13(5-7-14)17(28)20(21,22)23)11-12-3-8-16-15(10-12)18(29)26-19(24)25-16/h1,3-8,10H,9,11H2,(H3,24,25,26,29)
InChIKeyUQBNPHYDTWRKSA-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.89
Rot. Bonds5

About 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one

2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one (PubChem CID 135855761) has the molecular formula C20H15F3N4O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one
PubChem CID135855761
Molecular FormulaC20H15F3N4O2
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Name2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H15F3N4O2/c1-2-9-27(14-6-4-13(5-7-14)17(28)20(21,22)23)11-12-3-8-16-15(10-12)18(29)26-19(24)25-16/h1,3-8,10H,9,11H2,(H3,24,25,26,29)
InChIKeyUQBNPHYDTWRKSA-UHFFFAOYSA-N
XLogP2.89
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one (CID 135855761) is 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one?
The InChIKey is UQBNPHYDTWRKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2/c1-2-9-27(14-6-4-13(5-7-14)17(28)20(21,22)23)11-12-3-8-16-15(10-12)18(29)26-19(24)25-16/h1,3-8,10H,9,11H2,(H3,24,25,26,29).
What are the key properties of 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one?
2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one has a molecular weight of 400.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[N-prop-2-ynyl-4-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135855761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).