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

C18H26N4O3S — CID 21163767

IUPACbutyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1cc(=O)nc2sc(N3CCCC3CCCC)nn12
InChIInChI=1S/C18H26N4O3S/c1-3-5-8-13-9-7-10-21(13)18-20-22-14(16(24)25-11-6-4-2)12-15(23)19-17(22)26-18/h12-13H,3-11H2,1-2H3
InChIKeyQGWAYOHPWKSAOW-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.27
Rot. Bonds8

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

butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 21163767) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID21163767
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Namebutyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCCCCOC(=O)c1cc(=O)nc2sc(N3CCCC3CCCC)nn12
InChIInChI=1S/C18H26N4O3S/c1-3-5-8-13-9-7-10-21(13)18-20-22-14(16(24)25-11-6-4-2)12-15(23)19-17(22)26-18/h12-13H,3-11H2,1-2H3
InChIKeyQGWAYOHPWKSAOW-UHFFFAOYSA-N
XLogP3.27
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.27
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-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-2-(2,4,6-trimethylpiperidin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163769
Methyl 7-oxo-2-(2,2,5,5-tetramethylpyrrolidin-1-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163771
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
Methyl 2-(3-methylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163776
Ethyl 2-(dibutylamino)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
CID 21163777
Ethyl 2-(dibutylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
CID 70572537
Ethyl 5-oxo-2-pyrrolidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-7-carboxylate
CID 70572763

Frequently Asked Questions

What is the IUPAC name of butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 21163767) is butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is CCCCOC(=O)c1cc(=O)nc2sc(N3CCCC3CCCC)nn12.
What is the InChIKey of butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is QGWAYOHPWKSAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-5-8-13-9-7-10-21(13)18-20-22-14(16(24)25-11-6-4-2)12-15(23)19-17(22)26-18/h12-13H,3-11H2,1-2H3.
What are the key properties of butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(2-butylpyrrolidin-1-yl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 21163767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).