3,4-diamino-6-(trifluoromethyl)quinazolin-2-one

C9H7F3N4O — CID 59320586

IUPAC3,4-diamino-6-(trifluoromethyl)quinazolin-2-one
SMILESNc1c2cc(C(F)(F)F)ccc2nc(=O)n1N
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)4-1-2-6-5(3-4)7(13)16(14)8(17)15-6/h1-3H,13-14H2
InChIKeyAEAOVWOITNSTLN-UHFFFAOYSA-N
MW244.18 g/mol
LogP0.71
Rot. Bonds

About 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one

3,4-diamino-6-(trifluoromethyl)quinazolin-2-one (PubChem CID 59320586) has the molecular formula C9H7F3N4O and a molecular weight of 244.18 g/mol. Its IUPAC name is 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name3,4-diamino-6-(trifluoromethyl)quinazolin-2-one
PubChem CID59320586
Molecular FormulaC9H7F3N4O
Molecular Weight244.18 g/mol
Exact Mass244.06
IUPAC Name3,4-diamino-6-(trifluoromethyl)quinazolin-2-one
SMILESNc1c2cc(C(F)(F)F)ccc2nc(=O)n1N
InChIInChI=1S/C9H7F3N4O/c10-9(11,12)4-1-2-6-5(3-4)7(13)16(14)8(17)15-6/h1-3H,13-14H2
InChIKeyAEAOVWOITNSTLN-UHFFFAOYSA-N
XLogP0.71
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.18
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-5-(trifluoromethyl)indazole-2-carboxylic acid
CID 21409217
3,4-diamino-6-methylquinazolin-2-one;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 123983137
2,7-bis(trifluoromethyl)carbazol-9-amine
CID 139575648
3-methyl-9-(trifluoromethyl)-2,3-dihydro-1H-imidazo[1,2-c]quinazolin-5-one
CID 154312706
2-(trifluoromethyl)pyrido[2,1-b]quinazolin-11-one
CID 132503374
6-(trifluoromethyl)quinazolin-2-amine
CID 10584686
6-(trifluoromethyl)benzotriazol-1-amine
CID 123807461
4-amino-6-(trifluoromethyl)quinoline-2-carbonitrile
CID 152757537
2-(1-aminoethyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900820
2-(1-aminocyclopropyl)-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 136900891
2-nitro-4-phenyl-6-(trifluoromethyl)quinoline
CID 54105073
2,6-bis(trifluoromethyl)quinoline-4-carboxamide
CID 97054560

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one (CID 59320586) is 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one is Nc1c2cc(C(F)(F)F)ccc2nc(=O)n1N.
What is the InChIKey of 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one?
The InChIKey is AEAOVWOITNSTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O/c10-9(11,12)4-1-2-6-5(3-4)7(13)16(14)8(17)15-6/h1-3H,13-14H2.
What are the key properties of 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one?
3,4-diamino-6-(trifluoromethyl)quinazolin-2-one has a molecular weight of 244.18 g/mol, XLogP of 0.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 59320586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).