4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid

C13H15N3O2 — CID 116894140

IUPAC4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
SMILESCc1cc(-c2ccc[nH]2)nc(CCCC(=O)O)n1
InChIInChI=1S/C13H15N3O2/c1-9-8-11(10-4-3-7-14-10)16-12(15-9)5-2-6-13(17)18/h3-4,7-8,14H,2,5-6H2,1H3,(H,17,18)
InChIKeyMOEOXPOGSGXNQZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.19
Rot. Bonds5

About 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid

4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid (PubChem CID 116894140) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
PubChem CID116894140
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid
SMILESCc1cc(-c2ccc[nH]2)nc(CCCC(=O)O)n1
InChIInChI=1S/C13H15N3O2/c1-9-8-11(10-4-3-7-14-10)16-12(15-9)5-2-6-13(17)18/h3-4,7-8,14H,2,5-6H2,1H3,(H,17,18)
InChIKeyMOEOXPOGSGXNQZ-UHFFFAOYSA-N
XLogP2.19
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid (CID 116894140) is 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid is Cc1cc(-c2ccc[nH]2)nc(CCCC(=O)O)n1.
What is the InChIKey of 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
The InChIKey is MOEOXPOGSGXNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-8-11(10-4-3-7-14-10)16-12(15-9)5-2-6-13(17)18/h3-4,7-8,14H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid?
4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-(1H-pyrrol-2-yl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116894140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).