3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid

C11H11N3O2 — CID 82285096

IUPAC3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cncnc1-c1cc[nH]c1
InChIInChI=1S/C11H11N3O2/c15-10(16)2-1-8-6-13-7-14-11(8)9-3-4-12-5-9/h3-7,12H,1-2H2,(H,15,16)
InChIKeyIIDZVOCXCYKOJO-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.49
Rot. Bonds4

About 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid

3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid (PubChem CID 82285096) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid
PubChem CID82285096
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cncnc1-c1cc[nH]c1
InChIInChI=1S/C11H11N3O2/c15-10(16)2-1-8-6-13-7-14-11(8)9-3-4-12-5-9/h3-7,12H,1-2H2,(H,15,16)
InChIKeyIIDZVOCXCYKOJO-UHFFFAOYSA-N
XLogP1.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid (CID 82285096) is 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid is O=C(O)CCc1cncnc1-c1cc[nH]c1.
What is the InChIKey of 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
The InChIKey is IIDZVOCXCYKOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-10(16)2-1-8-6-13-7-14-11(8)9-3-4-12-5-9/h3-7,12H,1-2H2,(H,15,16).
What are the key properties of 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-pyrrol-3-yl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 82285096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).