6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one

C14H20N4OS — CID 136809328

IUPAC6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCSCCC(C)N(C)c1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C14H20N4OS/c1-9(6-7-20-3)18(2)14-16-12-5-4-10(15)8-11(12)13(19)17-14/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17,19)
InChIKeyPKCAPLDIUCOORC-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.08
Rot. Bonds5

About 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one

6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one (PubChem CID 136809328) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
PubChem CID136809328
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one
SMILESCSCCC(C)N(C)c1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C14H20N4OS/c1-9(6-7-20-3)18(2)14-16-12-5-4-10(15)8-11(12)13(19)17-14/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17,19)
InChIKeyPKCAPLDIUCOORC-UHFFFAOYSA-N
XLogP2.08
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

6-amino-2-[propan-2-yl(propyl)amino]-3H-quinazolin-4-one
CID 136808665
6-amino-2-[methyl(2-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136809047
6-amino-2-propylsulfanyl-3H-quinazolin-4-one
CID 136809622
6-amino-2-[cyclopropyl(ethyl)amino]-3H-quinazolin-4-one
CID 136808661
6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
6-amino-2-[ethyl(2-methoxyethyl)amino]-3H-quinazolin-4-one
CID 136808802
6-amino-2-[3-methoxypropyl(methyl)amino]-3H-quinazolin-4-one
CID 136808989
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
6-amino-2-[1-(diethylamino)propan-2-ylamino]-3H-quinazolin-4-one
CID 136808930
6-amino-2-[(2-hydroxycyclohexyl)-methylamino]-3H-quinazolin-4-one
CID 136809356
6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one
CID 136808811
6-amino-2-[methyl(thiolan-3-yl)amino]-3H-quinazolin-4-one
CID 136808674

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one (CID 136809328) is 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one is CSCCC(C)N(C)c1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
The InChIKey is PKCAPLDIUCOORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(6-7-20-3)18(2)14-16-12-5-4-10(15)8-11(12)13(19)17-14/h4-5,8-9H,6-7,15H2,1-3H3,(H,16,17,19).
What are the key properties of 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one?
6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one has a molecular weight of 292.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[methyl(4-methylsulfanylbutan-2-yl)amino]-3H-quinazolin-4-one is sourced from PubChem (CID 136809328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).