6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one

C13H17N3O2 — CID 136809560

IUPAC6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one
SMILESCC(C)C(C)Oc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H17N3O2/c1-7(2)8(3)18-13-15-11-5-4-9(14)6-10(11)12(17)16-13/h4-8H,14H2,1-3H3,(H,15,16,17)
InChIKeyGTCMMLQILGLFCF-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.93
Rot. Bonds3

About 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one

6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one (PubChem CID 136809560) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one
PubChem CID136809560
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one
SMILESCC(C)C(C)Oc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H17N3O2/c1-7(2)8(3)18-13-15-11-5-4-9(14)6-10(11)12(17)16-13/h4-8H,14H2,1-3H3,(H,15,16,17)
InChIKeyGTCMMLQILGLFCF-UHFFFAOYSA-N
XLogP1.93
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(2-methylphenoxy)-3H-quinazolin-4-one
CID 136809447
6-amino-2-(oxetan-3-yloxy)-3H-quinazolin-4-one
CID 136809586
6-amino-2-cycloheptyloxy-3H-quinazolin-4-one
CID 136809510
6-amino-2-[(2-methyl-3-pyridinyl)oxy]-3H-quinazolin-4-one
CID 136809559
6-amino-2-(2,5-dimethylpyrazol-3-yl)oxy-3H-quinazolin-4-one
CID 136809563
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide
CID 136784827
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)oxy]benzonitrile
CID 136809460
6-amino-2-[2-(hydroxymethyl)phenoxy]-3H-quinazolin-4-one
CID 136809534
6-amino-2-(2-bromo-5-fluorophenoxy)-3H-quinazolin-4-one
CID 136809564
6-amino-2-(3-bromo-5-fluorophenoxy)-3H-quinazolin-4-one
CID 136809561

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one (CID 136809560) is 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one is CC(C)C(C)Oc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one?
The InChIKey is GTCMMLQILGLFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-7(2)8(3)18-13-15-11-5-4-9(14)6-10(11)12(17)16-13/h4-8H,14H2,1-3H3,(H,15,16,17).
What are the key properties of 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one?
6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one has a molecular weight of 247.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one is sourced from PubChem (CID 136809560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).