2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide

C13H17N5O2 — CID 136784827

IUPAC2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc2ccc(N)cc2c(=O)[nH]1)C(N)=O
InChIInChI=1S/C13H17N5O2/c1-6(2)10(11(15)19)17-13-16-9-4-3-7(14)5-8(9)12(20)18-13/h3-6,10H,14H2,1-2H3,(H2,15,19)(H2,16,17,18,20)
InChIKeyYIJLPOLSUZYCCV-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.43
Rot. Bonds4

About 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide

2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide (PubChem CID 136784827) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide
PubChem CID136784827
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide
SMILESCC(C)C(Nc1nc2ccc(N)cc2c(=O)[nH]1)C(N)=O
InChIInChI=1S/C13H17N5O2/c1-6(2)10(11(15)19)17-13-16-9-4-3-7(14)5-8(9)12(20)18-13/h3-6,10H,14H2,1-2H3,(H2,15,19)(H2,16,17,18,20)
InChIKeyYIJLPOLSUZYCCV-UHFFFAOYSA-N
XLogP0.43
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(1-hydroxy-4-methylpentan-3-yl)amino]-3H-quinazolin-4-one
CID 136784856
6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136809282
6-amino-2-(4-hydroxypentan-2-ylamino)-3H-quinazolin-4-one
CID 136809233
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-[(1-hydroxy-4-methylpentan-2-yl)amino]-3H-quinazolin-4-one
CID 136808768
6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one
CID 136808941
6-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136901105
6-amino-2-[1-(diethylamino)propan-2-ylamino]-3H-quinazolin-4-one
CID 136808930
6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one
CID 136808811
(2S)-3-methyl-2-[(4-oxo-3H-quinazolin-2-yl)amino]butanoic acid
CID 137098060
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
CID 136808817

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide (CID 136784827) is 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide is CC(C)C(Nc1nc2ccc(N)cc2c(=O)[nH]1)C(N)=O.
What is the InChIKey of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide?
The InChIKey is YIJLPOLSUZYCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-6(2)10(11(15)19)17-13-16-9-4-3-7(14)5-8(9)12(20)18-13/h3-6,10H,14H2,1-2H3,(H2,15,19)(H2,16,17,18,20).
What are the key properties of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide?
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide has a molecular weight of 275.31 g/mol, XLogP of 0.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide is sourced from PubChem (CID 136784827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).