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

C20H15F3N4O3 — CID 135503923

IUPAC2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O3/c1-3-8-26(14-5-7-18(27(29)30)16(10-14)20(21,22)23)11-13-4-6-17-15(9-13)19(28)25-12(2)24-17/h1,4-7,9-10H,8,11H2,2H3,(H,24,25,28)
InChIKeyPAGXQGCQFLMONT-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.80
Rot. Bonds5

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

2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one (PubChem CID 135503923) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one
PubChem CID135503923
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C20H15F3N4O3/c1-3-8-26(14-5-7-18(27(29)30)16(10-14)20(21,22)23)11-13-4-6-17-15(9-13)19(28)25-12(2)24-17/h1,4-7,9-10H,8,11H2,2H3,(H,24,25,28)
InChIKeyPAGXQGCQFLMONT-UHFFFAOYSA-N
XLogP3.80
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one (CID 135503923) is 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
The InChIKey is PAGXQGCQFLMONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-3-8-26(14-5-7-18(27(29)30)16(10-14)20(21,22)23)11-13-4-6-17-15(9-13)19(28)25-12(2)24-17/h1,4-7,9-10H,8,11H2,2H3,(H,24,25,28).
What are the key properties of 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one?
2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one has a molecular weight of 416.36 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-nitro-N-prop-2-ynyl-3-(trifluoromethyl)anilino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135503923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).