6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one

C13H16N4O — CID 136987740

IUPAC6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
SMILESCC(C)=CCNc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H16N4O/c1-8(2)5-6-15-13-16-11-4-3-9(14)7-10(11)12(18)17-13/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17,18)
InChIKeyWAVYYKHMOGAKHP-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.88
Rot. Bonds3

About 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one

6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one (PubChem CID 136987740) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
PubChem CID136987740
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
SMILESCC(C)=CCNc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H16N4O/c1-8(2)5-6-15-13-16-11-4-3-9(14)7-10(11)12(18)17-13/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17,18)
InChIKeyWAVYYKHMOGAKHP-UHFFFAOYSA-N
XLogP1.88
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-[(2-ethyl-4-hydroxybutyl)amino]-3H-quinazolin-4-one
CID 136809168
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide
CID 136757554
6-amino-2-(2,2,3,3-tetrafluoropropylamino)-3H-quinazolin-4-one
CID 136819382
6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136809282
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
6-amino-2-(4-hydroxypentan-2-ylamino)-3H-quinazolin-4-one
CID 136809233
6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
CID 136809200
6-amino-2-[(2-methylcyclopentyl)methylamino]-3H-quinazolin-4-one
CID 136867407
6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one
CID 136808991
6-amino-2-[(1-hydroxy-4-methylpentan-2-yl)amino]-3H-quinazolin-4-one
CID 136808768

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one (CID 136987740) is 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one is CC(C)=CCNc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one?
The InChIKey is WAVYYKHMOGAKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-8(2)5-6-15-13-16-11-4-3-9(14)7-10(11)12(18)17-13/h3-5,7H,6,14H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one?
6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one has a molecular weight of 244.30 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136987740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).