6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one

C12H13F3N4O — CID 136809200

IUPAC6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(NCCCC(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)4-1-5-17-11-18-9-3-2-7(16)6-8(9)10(20)19-11/h2-3,6H,1,4-5,16H2,(H2,17,18,19,20)
InChIKeyOVUULVAEHJJRNK-UHFFFAOYSA-N
MW286.26 g/mol
LogP2.26
Rot. Bonds4

About 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one

6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one (PubChem CID 136809200) has the molecular formula C12H13F3N4O and a molecular weight of 286.26 g/mol. Its IUPAC name is 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
PubChem CID136809200
Molecular FormulaC12H13F3N4O
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
SMILESNc1ccc2nc(NCCCC(F)(F)F)[nH]c(=O)c2c1
InChIInChI=1S/C12H13F3N4O/c13-12(14,15)4-1-5-17-11-18-9-3-2-7(16)6-8(9)10(20)19-11/h2-3,6H,1,4-5,16H2,(H2,17,18,19,20)
InChIKeyOVUULVAEHJJRNK-UHFFFAOYSA-N
XLogP2.26
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one
CID 136808991
6-amino-2-(2,2,3,3-tetrafluoropropylamino)-3H-quinazolin-4-one
CID 136819382
6-amino-2-[2-(2,2-difluoroethoxy)ethylamino]-3H-quinazolin-4-one
CID 136852738
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide
CID 136757554
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one
CID 136902114
6-amino-2-(2-cyclopentyloxyethylamino)-3H-quinazolin-4-one
CID 136809039
6-amino-2-[2-(cyclopenten-1-yl)ethylamino]-3H-quinazolin-4-one
CID 136757307
6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987740
6-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3H-quinazolin-4-one
CID 136675690
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one (CID 136809200) is 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one is Nc1ccc2nc(NCCCC(F)(F)F)[nH]c(=O)c2c1.
What is the InChIKey of 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one?
The InChIKey is OVUULVAEHJJRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O/c13-12(14,15)4-1-5-17-11-18-9-3-2-7(16)6-8(9)10(20)19-11/h2-3,6H,1,4-5,16H2,(H2,17,18,19,20).
What are the key properties of 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one?
6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one has a molecular weight of 286.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136809200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).