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

C11H14N4O3S — CID 43473461

IUPAC4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
SMILESCc1cc(=O)n2nc(CNCCCC(=O)O)sc2n1
InChIInChI=1S/C11H14N4O3S/c1-7-5-9(16)15-11(13-7)19-8(14-15)6-12-4-2-3-10(17)18/h5,12H,2-4,6H2,1H3,(H,17,18)
InChIKeyCCIDSDAVDGMLIZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.41
Rot. Bonds6

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

4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid (PubChem CID 43473461) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
PubChem CID43473461
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Name4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
SMILESCc1cc(=O)n2nc(CNCCCC(=O)O)sc2n1
InChIInChI=1S/C11H14N4O3S/c1-7-5-9(16)15-11(13-7)19-8(14-15)6-12-4-2-3-10(17)18/h5,12H,2-4,6H2,1H3,(H,17,18)
InChIKeyCCIDSDAVDGMLIZ-UHFFFAOYSA-N
XLogP0.41
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]acetic acid
CID 43466085
3-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]propanoic acid
CID 43466432
3-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 43466604
2-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]propanoic acid
CID 43467167
3-Methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid
CID 43468354
4-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473648
4-[(5-Oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylamino]butanoic acid
CID 43473839
2-Methyl-2-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
CID 43619648
2-[(7-Methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]pentanoic acid
CID 43631735
Ethyl 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoate
CID 60677388
3-[Methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]propanoic acid
CID 60987336
4-[(2-Ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-methylamino]butanoic acid
CID 61601395

Frequently Asked Questions

What is the IUPAC name of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid (CID 43473461) is 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid is Cc1cc(=O)n2nc(CNCCCC(=O)O)sc2n1.
What is the InChIKey of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
The InChIKey is CCIDSDAVDGMLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-7-5-9(16)15-11(13-7)19-8(14-15)6-12-4-2-3-10(17)18/h5,12H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid?
4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 43473461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).