2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide

C12H17N5O3S — CID 136757554

IUPAC2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C12H17N5O3S/c1-17(2)21(19,20)6-5-14-12-15-10-4-3-8(13)7-9(10)11(18)16-12/h3-4,7H,5-6,13H2,1-2H3,(H2,14,15,16,18)
InChIKeyFWCARZMQQJUWGK-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.19
Rot. Bonds5

About 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide

2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide (PubChem CID 136757554) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide
PubChem CID136757554
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C12H17N5O3S/c1-17(2)21(19,20)6-5-14-12-15-10-4-3-8(13)7-9(10)11(18)16-12/h3-4,7H,5-6,13H2,1-2H3,(H2,14,15,16,18)
InChIKeyFWCARZMQQJUWGK-UHFFFAOYSA-N
XLogP-0.19
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one
CID 136808991
6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
CID 136809200
6-amino-2-[2-(cyclopenten-1-yl)ethylamino]-3H-quinazolin-4-one
CID 136757307
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987740
6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one
CID 136902114
6-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3H-quinazolin-4-one
CID 136675690
6-amino-2-(2-cyclopentyloxyethylamino)-3H-quinazolin-4-one
CID 136809039
6-amino-2-[2-(2,2-difluoroethoxy)ethylamino]-3H-quinazolin-4-one
CID 136852738
6-amino-2-[1-(diethylamino)propan-2-ylamino]-3H-quinazolin-4-one
CID 136808930
6-amino-2-(2,2,3,3-tetrafluoropropylamino)-3H-quinazolin-4-one
CID 136819382

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide (CID 136757554) is 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCNc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide?
The InChIKey is FWCARZMQQJUWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-17(2)21(19,20)6-5-14-12-15-10-4-3-8(13)7-9(10)11(18)16-12/h3-4,7H,5-6,13H2,1-2H3,(H2,14,15,16,18).
What are the key properties of 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide?
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide has a molecular weight of 311.37 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 136757554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).