2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide

C25H23F3N4O3 — CID 135855762

IUPAC2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide
SMILESC#CCN(Cc1ccc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2c1)c1ccccc1C(=O)C(F)(F)F
InChIInChI=1S/C25H23F3N4O3/c1-5-12-32(19-9-7-6-8-16(19)20(33)25(26,27)28)14-15-10-11-18-17(13-15)21(34)30-23(29-18)31-22(35)24(2,3)4/h1,6-11,13H,12,14H2,2-4H3,(H2,29,30,31,34,35)
InChIKeyLHUZOAOXNRGLFP-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.29
Rot. Bonds6

About 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide

2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide (PubChem CID 135855762) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide
PubChem CID135855762
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide
SMILESC#CCN(Cc1ccc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2c1)c1ccccc1C(=O)C(F)(F)F
InChIInChI=1S/C25H23F3N4O3/c1-5-12-32(19-9-7-6-8-16(19)20(33)25(26,27)28)14-15-10-11-18-17(13-15)21(34)30-23(29-18)31-22(35)24(2,3)4/h1,6-11,13H,12,14H2,2-4H3,(H2,29,30,31,34,35)
InChIKeyLHUZOAOXNRGLFP-UHFFFAOYSA-N
XLogP4.29
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide (CID 135855762) is 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide is C#CCN(Cc1ccc2nc(NC(=O)C(C)(C)C)[nH]c(=O)c2c1)c1ccccc1C(=O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide?
The InChIKey is LHUZOAOXNRGLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-5-12-32(19-9-7-6-8-16(19)20(33)25(26,27)28)14-15-10-11-18-17(13-15)21(34)30-23(29-18)31-22(35)24(2,3)4/h1,6-11,13H,12,14H2,2-4H3,(H2,29,30,31,34,35).
What are the key properties of 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide?
2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide has a molecular weight of 484.48 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-oxo-6-[[N-prop-2-ynyl-2-(2,2,2-trifluoroacetyl)anilino]methyl]-3H-quinazolin-2-yl]propanamide is sourced from PubChem (CID 135855762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).