2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid

C12H15N3O2S — CID 3318110

IUPAC2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESCc1cc(C)n2cc(CSC(C)C(=O)O)nc2n1
InChIInChI=1S/C12H15N3O2S/c1-7-4-8(2)15-5-10(14-12(15)13-7)6-18-9(3)11(16)17/h4-5,9H,6H2,1-3H3,(H,16,17)
InChIKeyHAKKMTBVANHGNK-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.05
Rot. Bonds4

About 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid

2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid (PubChem CID 3318110) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
PubChem CID3318110
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid
SMILESCc1cc(C)n2cc(CSC(C)C(=O)O)nc2n1
InChIInChI=1S/C12H15N3O2S/c1-7-4-8(2)15-5-10(14-12(15)13-7)6-18-9(3)11(16)17/h4-5,9H,6H2,1-3H3,(H,16,17)
InChIKeyHAKKMTBVANHGNK-UHFFFAOYSA-N
XLogP2.05
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid (CID 3318110) is 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid is Cc1cc(C)n2cc(CSC(C)C(=O)O)nc2n1.
What is the InChIKey of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is HAKKMTBVANHGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-7-4-8(2)15-5-10(14-12(15)13-7)6-18-9(3)11(16)17/h4-5,9H,6H2,1-3H3,(H,16,17).
What are the key properties of 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid?
2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 265.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 3318110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).