3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid

C13H19N3O2 — CID 116899990

IUPAC3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1nccc(C2CCN(C)C2)n1
InChIInChI=1S/C13H19N3O2/c1-9(7-12(17)18)13-14-5-3-11(15-13)10-4-6-16(2)8-10/h3,5,9-10H,4,6-8H2,1-2H3,(H,17,18)
InChIKeyQHYOHOQOJPQTKD-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.47
Rot. Bonds4

About 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid

3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid (PubChem CID 116899990) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid
PubChem CID116899990
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid
SMILESCC(CC(=O)O)c1nccc(C2CCN(C)C2)n1
InChIInChI=1S/C13H19N3O2/c1-9(7-12(17)18)13-14-5-3-11(15-13)10-4-6-16(2)8-10/h3,5,9-10H,4,6-8H2,1-2H3,(H,17,18)
InChIKeyQHYOHOQOJPQTKD-UHFFFAOYSA-N
XLogP1.47
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid
CID 116903021
2-methyl-3-[4-(1-methylpiperidin-3-yl)pyrimidin-2-yl]propanoic acid
CID 116900046
[3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]oxetan-3-yl]methanol
CID 116902950
3-(4-ethylpyrimidin-2-yl)butanoic acid
CID 116899958
3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid
CID 116899960
3-[6-[(3S)-1-methylpiperidin-3-yl]-2-pyridinyl]propanoic acid
CID 95804855
1-[3-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 110269883
4-(1-methylpiperidin-4-yl)pyrimidine-2-carboxamide
CID 116904091
2-methyl-4-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butan-2-amine
CID 116898480
[4-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]phenyl]methanamine
CID 116899105
2-methyl-3-[4-(1-methylpyrrolidin-3-yl)-1,3-thiazol-2-yl]propanoic acid
CID 116965792
(3R)-3-[4-(4-quinoxalin-2-ylpiperazin-1-yl)pyrimidin-2-yl]butanoic acid
CID 57265869

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid (CID 116899990) is 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid is CC(CC(=O)O)c1nccc(C2CCN(C)C2)n1.
What is the InChIKey of 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid?
The InChIKey is QHYOHOQOJPQTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-9(7-12(17)18)13-14-5-3-11(15-13)10-4-6-16(2)8-10/h3,5,9-10H,4,6-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid?
3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpyrrolidin-3-yl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116899990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).