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

C20H16F3N3O — CID 135529900

IUPAC2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O/c1-3-9-26(16-6-4-5-15(11-16)20(21,22)23)12-14-7-8-18-17(10-14)19(27)25-13(2)24-18/h1,4-8,10-11H,9,12H2,2H3,(H,24,25,27)
InChIKeyQDHQRSGEHWQARM-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.89
Rot. Bonds4

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

2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one (PubChem CID 135529900) has the molecular formula C20H16F3N3O and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one
PubChem CID135529900
Molecular FormulaC20H16F3N3O
Molecular Weight371.36 g/mol
Exact Mass371.12
IUPAC Name2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O/c1-3-9-26(16-6-4-5-15(11-16)20(21,22)23)12-14-7-8-18-17(10-14)19(27)25-13(2)24-18/h1,4-8,10-11H,9,12H2,2H3,(H,24,25,27)
InChIKeyQDHQRSGEHWQARM-UHFFFAOYSA-N
XLogP3.89
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one (CID 135529900) is 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
The InChIKey is QDHQRSGEHWQARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O/c1-3-9-26(16-6-4-5-15(11-16)20(21,22)23)12-14-7-8-18-17(10-14)19(27)25-13(2)24-18/h1,4-8,10-11H,9,12H2,2H3,(H,24,25,27).
What are the key properties of 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one has a molecular weight of 371.36 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135529900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).