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

C12H13N3O2 — CID 82289123

IUPAC3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid
SMILESCn1ccc(-c2ncncc2CCC(=O)O)c1
InChIInChI=1S/C12H13N3O2/c1-15-5-4-10(7-15)12-9(2-3-11(16)17)6-13-8-14-12/h4-8H,2-3H2,1H3,(H,16,17)
InChIKeyLNLXWVHRXUMLSZ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.50
Rot. Bonds4

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

3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid (PubChem CID 82289123) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid
PubChem CID82289123
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid
SMILESCn1ccc(-c2ncncc2CCC(=O)O)c1
InChIInChI=1S/C12H13N3O2/c1-15-5-4-10(7-15)12-9(2-3-11(16)17)6-13-8-14-12/h4-8H,2-3H2,1H3,(H,16,17)
InChIKeyLNLXWVHRXUMLSZ-UHFFFAOYSA-N
XLogP1.50
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid (CID 82289123) is 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid is Cn1ccc(-c2ncncc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
The InChIKey is LNLXWVHRXUMLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-15-5-4-10(7-15)12-9(2-3-11(16)17)6-13-8-14-12/h4-8H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid?
3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpyrrol-3-yl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 82289123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).