butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C12H16N4O3S — CID 21163765

IUPACbutyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1cc(=O)nc2sc(N(C)C)nn12
InChIInChI=1S/C12H16N4O3S/c1-4-5-6-19-10(18)8-7-9(17)13-11-16(8)14-12(20-11)15(2)3/h7H,4-6H2,1-3H3
InChIKeyGYQBBISVIOSCQW-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.17
Rot. Bonds5

About butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 21163765) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID21163765
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namebutyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1cc(=O)nc2sc(N(C)C)nn12
InChIInChI=1S/C12H16N4O3S/c1-4-5-6-19-10(18)8-7-9(17)13-11-16(8)14-12(20-11)15(2)3/h7H,4-6H2,1-3H3
InChIKeyGYQBBISVIOSCQW-UHFFFAOYSA-N
XLogP1.17
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methylsulfanyl)-7-oxo-7H-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 16765274
ethyl 2-morpholino-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin-7-one-5-carboxylate
CID 12899658
ethyl 2-pyrrolidino-7H-1,3,4-thiadiazolo-[3,2-a]pyrimidin-7-one-5-carboxylate
CID 12899659
ethyl 2-piperidino-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin-7-one-5-carboxylate
CID 12899660
Ethyl 2-(azepan-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 12899671
Ethyl 7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 13466425
Ethyl 7-oxo-2-thiomorpholin-4-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163766
ethyl 2-[di-(n-propyl)amino]-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin-7-one-5-carboxylate
CID 21163772
ethyl 2-[di-(isopropyl)-amino]-7H-1,3,4-thiadiazolo-[3,2-a]-pyrimidin 7-one-5-carboxylate
CID 21163773
Ethyl 2-(diethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163775
Ethyl 2-(dibutylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163777
Methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163778

Frequently Asked Questions

What is the IUPAC name of butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 21163765) is butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCCCOC(=O)c1cc(=O)nc2sc(N(C)C)nn12.
What is the InChIKey of butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is GYQBBISVIOSCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-4-5-6-19-10(18)8-7-9(17)13-11-16(8)14-12(20-11)15(2)3/h7H,4-6H2,1-3H3.
What are the key properties of butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(dimethylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 21163765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).