3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C13H10F6N4O4 — CID 123983137

IUPAC3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1ccc2nc(=O)n(N)c(N)c2c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10N4O.C4F6O3/c1-5-2-3-7-6(4-5)8(10)13(11)9(14)12-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,10-11H2,1H3;
InChIKeyOBZNWZVFSGBBBQ-UHFFFAOYSA-N
MW400.24 g/mol
LogP1.18
Rot. Bonds

About 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 123983137) has the molecular formula C13H10F6N4O4 and a molecular weight of 400.24 g/mol. Its IUPAC name is 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID123983137
Molecular FormulaC13H10F6N4O4
Molecular Weight400.24 g/mol
Exact Mass400.06
IUPAC Name3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESCc1ccc2nc(=O)n(N)c(N)c2c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10N4O.C4F6O3/c1-5-2-3-7-6(4-5)8(10)13(11)9(14)12-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,10-11H2,1H3;
InChIKeyOBZNWZVFSGBBBQ-UHFFFAOYSA-N
XLogP1.18
TPSA130.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-diamino-6-(trifluoromethyl)quinazolin-2-one
CID 59320586
3-amino-6-methyl-4-(trifluoromethyl)quinoline-2-carboxamide
CID 142268929
6-methylquinoxalin-2-amine;2,2,2-trifluoroacetic acid
CID 66724598
2-amino-N,N-diethyl-6-methylquinazoline-4-carboxamide
CID 25160377
[6-methyl-2-(trifluoromethyl)quinolin-4-yl]boronic acid
CID 75486024
2-amino-3,6-dimethylquinazolin-4-one;ethane
CID 155705578
2-chloro-6-methyl-4-oxoquinazoline-3-carboxylic acid
CID 117264131
1-(2,5-dimethylindazol-3-yl)ethanone
CID 133055810
potassium 2-(5-chlorothiophen-2-yl)-6-methylquinoline-4-carboxylate
CID 23686843
3-amino-5-(trifluoromethyl)indazole-2-carboxylic acid
CID 21409217
ethyl 2-amino-3-(2-methylacridin-9-yl)propanoate
CID 170885105
4,6-dimethyl-2-(trifluoromethyl)quinoline
CID 70809225

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 123983137) is 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is Cc1ccc2nc(=O)n(N)c(N)c2c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is OBZNWZVFSGBBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O.C4F6O3/c1-5-2-3-7-6(4-5)8(10)13(11)9(14)12-7;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-4H,10-11H2,1H3;.
What are the key properties of 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 400.24 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 123983137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).