tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate

C14H17N3O2S — CID 116686734

IUPACtert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ncnc2ccc(N)cc12
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)7-20-13-10-6-9(15)4-5-11(10)16-8-17-13/h4-6,8H,7,15H2,1-3H3
InChIKeyJEFMEWFPFVQZJB-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate

tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate (PubChem CID 116686734) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate
PubChem CID116686734
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nametert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate
SMILESCC(C)(C)OC(=O)CSc1ncnc2ccc(N)cc12
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)7-20-13-10-6-9(15)4-5-11(10)16-8-17-13/h4-6,8H,7,15H2,1-3H3
InChIKeyJEFMEWFPFVQZJB-UHFFFAOYSA-N
XLogP2.65
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 136809690
tert-butyl 2-(6-aminoquinolin-2-yl)sulfanylacetate
CID 116686764
tert-butyl 2-(5-amino-6-methoxypyrimidin-4-yl)sulfanylacetate
CID 116686720
tert-butyl 2-(1H-pyrazolo[4,5-d]pyrimidin-7-ylsulfanyl)acetate
CID 139632188
tert-butyl 2-(4-amino-2-methylphenyl)sulfanylacetate
CID 43302830
4-butan-2-ylsulfanylquinazolin-6-amine
CID 64589334
4-(2-methoxy-2-oxoethyl)sulfanylquinazoline-7-carboxylic acid
CID 63264184
2-(6-ethylquinazolin-4-yl)sulfanylacetic acid
CID 21002755
4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyrimidine-5-carboxylic acid
CID 114214994
4-tert-butylsulfanylquinazolin-7-amine
CID 65336188
4-(4-fluorophenyl)sulfanylquinazolin-6-amine
CID 64588532
methyl 3-(6-methoxyquinazolin-4-yl)sulfanylpropanoate
CID 21002930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate (CID 116686734) is tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate is CC(C)(C)OC(=O)CSc1ncnc2ccc(N)cc12.
What is the InChIKey of tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate?
The InChIKey is JEFMEWFPFVQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)19-12(18)7-20-13-10-6-9(15)4-5-11(10)16-8-17-13/h4-6,8H,7,15H2,1-3H3.
What are the key properties of tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate?
tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate has a molecular weight of 291.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-aminoquinazolin-4-yl)sulfanylacetate is sourced from PubChem (CID 116686734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).