methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

C13H18N4O3S — CID 21163778

IUPACmethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)nc2sc(N(C(C)C)C(C)C)nn12
InChIInChI=1S/C13H18N4O3S/c1-7(2)16(8(3)4)13-15-17-9(11(19)20-5)6-10(18)14-12(17)21-13/h6-8H,1-5H3
InChIKeyNJQDNTBQOQLVKA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate

methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (PubChem CID 21163778) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
PubChem CID21163778
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namemethyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(=O)nc2sc(N(C(C)C)C(C)C)nn12
InChIInChI=1S/C13H18N4O3S/c1-7(2)16(8(3)4)13-15-17-9(11(19)20-5)6-10(18)14-12(17)21-13/h6-8H,1-5H3
InChIKeyNJQDNTBQOQLVKA-UHFFFAOYSA-N
XLogP1.56
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate (CID 21163778) is methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is COC(=O)c1cc(=O)nc2sc(N(C(C)C)C(C)C)nn12.
What is the InChIKey of methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
The InChIKey is NJQDNTBQOQLVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-7(2)16(8(3)4)13-15-17-9(11(19)20-5)6-10(18)14-12(17)21-13/h6-8H,1-5H3.
What are the key properties of methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate?
methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[di(propan-2-yl)amino]-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 21163778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).