3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid

C11H13N3O3 — CID 53214113

IUPAC3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESCc1[nH]c2ncn(CCC(=O)O)c(=O)c2c1C
InChIInChI=1S/C11H13N3O3/c1-6-7(2)13-10-9(6)11(17)14(5-12-10)4-3-8(15)16/h5,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyAXGIDLGNETVKLE-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.82
Rot. Bonds3

About 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid

3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid (PubChem CID 53214113) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid
PubChem CID53214113
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid
SMILESCc1[nH]c2ncn(CCC(=O)O)c(=O)c2c1C
InChIInChI=1S/C11H13N3O3/c1-6-7(2)13-10-9(6)11(17)14(5-12-10)4-3-8(15)16/h5,13H,3-4H2,1-2H3,(H,15,16)
InChIKeyAXGIDLGNETVKLE-UHFFFAOYSA-N
XLogP0.82
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid?
The IUPAC name of 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid (CID 53214113) is 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid?
The canonical SMILES for 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid is Cc1[nH]c2ncn(CCC(=O)O)c(=O)c2c1C.
What is the InChIKey of 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid?
The InChIKey is AXGIDLGNETVKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-6-7(2)13-10-9(6)11(17)14(5-12-10)4-3-8(15)16/h5,13H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid?
3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)propanoic acid is sourced from PubChem (CID 53214113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).