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

C20H16F3N3O3S — CID 135497344

IUPAC2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3S/c1-3-10-26(15-5-7-16(8-6-15)30(28,29)20(21,22)23)12-14-4-9-18-17(11-14)19(27)25-13(2)24-18/h1,4-9,11H,10,12H2,2H3,(H,24,25,27)
InChIKeyXUEFYXLUOSRUFA-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.16
Rot. Bonds5

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

2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one (PubChem CID 135497344) has the molecular formula C20H16F3N3O3S and a molecular weight of 435.43 g/mol. Its IUPAC name is 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one
PubChem CID135497344
Molecular FormulaC20H16F3N3O3S
Molecular Weight435.43 g/mol
Exact Mass435.09
IUPAC Name2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H16F3N3O3S/c1-3-10-26(15-5-7-16(8-6-15)30(28,29)20(21,22)23)12-14-4-9-18-17(11-14)19(27)25-13(2)24-18/h1,4-9,11H,10,12H2,2H3,(H,24,25,27)
InChIKeyXUEFYXLUOSRUFA-UHFFFAOYSA-N
XLogP3.16
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-{[(4-Benzenesulfinyl-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one
CID 135503936
Qqfnuehbqptgkj-uhfffaoysa-
CID 135518712
6-{[(4-Benzenesulfonyl-3-trifluoromethyl-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one
CID 135501139
4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-N,N-dimethyl-benzenesulfonamide
CID 135855754
N-[4-(difluoromethylsulfonyl)phenyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 16273562
2-(6-methyl-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 118714987
2-(3-benzyl-6-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)acetamide
CID 118714988
6-{[(4-Benzenesulfonyl-phenyl)-prop-2-ynyl-amino]-methyl}-2-methyl-3H-quinazolin-4-one
CID 135455959
2-methyl-6-[[4-(4-methylpiperazin-1-yl)sulfonyl-N-prop-2-ynylanilino]methyl]-3H-quinazolin-4-one
CID 135467876
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide
CID 135476205
6-({[4-(2-Chloro-benzenesulfonyl)-phenyl]-prop-2-ynyl-amino}-methyl)-2-methyl-3H-quinazolin-4-one
CID 135488011
2-methyl-6-[(4-piperazin-1-ylsulfonyl-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135501079

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one (CID 135497344) is 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one?
The InChIKey is XUEFYXLUOSRUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3S/c1-3-10-26(15-5-7-16(8-6-15)30(28,29)20(21,22)23)12-14-4-9-18-17(11-14)19(27)25-13(2)24-18/h1,4-9,11H,10,12H2,2H3,(H,24,25,27).
What are the key properties of 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one?
2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one has a molecular weight of 435.43 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[N-prop-2-ynyl-4-(trifluoromethylsulfonyl)anilino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135497344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).