6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one

C13H14N4OS — CID 136902114

IUPAC6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one
SMILESC#CCSCCNc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H14N4OS/c1-2-6-19-7-5-15-13-16-11-4-3-9(14)8-10(11)12(18)17-13/h1,3-4,8H,5-7,14H2,(H2,15,16,17,18)
InChIKeyURWMOAPTEOEHLC-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.28
Rot. Bonds5

About 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one

6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one (PubChem CID 136902114) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one
PubChem CID136902114
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one
SMILESC#CCSCCNc1nc2ccc(N)cc2c(=O)[nH]1
InChIInChI=1S/C13H14N4OS/c1-2-6-19-7-5-15-13-16-11-4-3-9(14)8-10(11)12(18)17-13/h1,3-4,8H,5-7,14H2,(H2,15,16,17,18)
InChIKeyURWMOAPTEOEHLC-UHFFFAOYSA-N
XLogP1.28
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-(4,4,4-trifluorobutylamino)-3H-quinazolin-4-one
CID 136809200
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-N,N-dimethylethanesulfonamide
CID 136757554
6-amino-2-(3-pyrrolidin-1-ylpropylamino)-3H-quinazolin-4-one
CID 136808991
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-[2-(cyclopenten-1-yl)ethylamino]-3H-quinazolin-4-one
CID 136757307
6-amino-2-(3-methylbut-2-enylamino)-3H-quinazolin-4-one
CID 136987740
6-amino-2-(2,3,3-trimethylbutylamino)-3H-quinazolin-4-one
CID 136809224
6-amino-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]-3H-quinazolin-4-one
CID 136675690
6-amino-2-[(2-chlorophenyl)methylamino]-3H-quinazolin-4-one
CID 136808564
6-amino-2-(2,2,3,3-tetrafluoropropylamino)-3H-quinazolin-4-one
CID 136819382
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one (CID 136902114) is 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one is C#CCSCCNc1nc2ccc(N)cc2c(=O)[nH]1.
What is the InChIKey of 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one?
The InChIKey is URWMOAPTEOEHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-6-19-7-5-15-13-16-11-4-3-9(14)8-10(11)12(18)17-13/h1,3-4,8H,5-7,14H2,(H2,15,16,17,18).
What are the key properties of 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one?
6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one has a molecular weight of 274.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(2-prop-2-ynylsulfanylethylamino)-3H-quinazolin-4-one is sourced from PubChem (CID 136902114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).