methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate

C13H18N4O3S — CID 60696735

IUPACmethyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)4-10(12(19)20-3)14-6-9-5-11(18)17-13(16-9)21-7-15-17/h5,7-8,10,14H,4,6H2,1-3H3
InChIKeyGYHWDZUOCNHSEA-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.83
Rot. Bonds6

About methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate

methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate (PubChem CID 60696735) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate
PubChem CID60696735
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Namemethyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(=O)n2ncsc2n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)4-10(12(19)20-3)14-6-9-5-11(18)17-13(16-9)21-7-15-17/h5,7-8,10,14H,4,6H2,1-3H3
InChIKeyGYHWDZUOCNHSEA-UHFFFAOYSA-N
XLogP0.83
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate (CID 60696735) is methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate is COC(=O)C(CC(C)C)NCc1cc(=O)n2ncsc2n1.
What is the InChIKey of methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate?
The InChIKey is GYHWDZUOCNHSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8(2)4-10(12(19)20-3)14-6-9-5-11(18)17-13(16-9)21-7-15-17/h5,7-8,10,14H,4,6H2,1-3H3.
What are the key properties of methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate?
methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate has a molecular weight of 310.38 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]pentanoate is sourced from PubChem (CID 60696735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).