2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid

C13H17N3O2S — CID 65266284

IUPAC2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid
SMILESCC(C)(Nc1ncnc2ccsc12)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O2S/c1-12(2,11(17)18)13(3,4)16-10-9-8(5-6-19-9)14-7-15-10/h5-7H,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyVAHFDQGZDIUIQM-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.99
Rot. Bonds4

About 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid

2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 65266284) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid
PubChem CID65266284
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid
SMILESCC(C)(Nc1ncnc2ccsc12)C(C)(C)C(=O)O
InChIInChI=1S/C13H17N3O2S/c1-12(2,11(17)18)13(3,4)16-10-9-8(5-6-19-9)14-7-15-10/h5-7H,1-4H3,(H,17,18)(H,14,15,16)
InChIKeyVAHFDQGZDIUIQM-UHFFFAOYSA-N
XLogP2.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The IUPAC name of 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid (CID 65266284) is 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid.
What is the SMILES notation for 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The canonical SMILES for 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid is CC(C)(Nc1ncnc2ccsc12)C(C)(C)C(=O)O.
What is the InChIKey of 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid?
The InChIKey is VAHFDQGZDIUIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-12(2,11(17)18)13(3,4)16-10-9-8(5-6-19-9)14-7-15-10/h5-7H,1-4H3,(H,17,18)(H,14,15,16).
What are the key properties of 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid?
2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 279.37 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-(thieno[3,2-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 65266284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).