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

C14H21N3O2 — CID 116903021

IUPAC2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nccc(C2CCN(C)CC2)n1
InChIInChI=1S/C14H21N3O2/c1-3-11(14(18)19)13-15-7-4-12(16-13)10-5-8-17(2)9-6-10/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyBXNGUDSGYLEQHQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.86
Rot. Bonds4

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

2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid (PubChem CID 116903021) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid
PubChem CID116903021
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1nccc(C2CCN(C)CC2)n1
InChIInChI=1S/C14H21N3O2/c1-3-11(14(18)19)13-15-7-4-12(16-13)10-5-8-17(2)9-6-10/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyBXNGUDSGYLEQHQ-UHFFFAOYSA-N
XLogP1.86
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid (CID 116903021) is 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid is CCC(C(=O)O)c1nccc(C2CCN(C)CC2)n1.
What is the InChIKey of 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid?
The InChIKey is BXNGUDSGYLEQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-11(14(18)19)13-15-7-4-12(16-13)10-5-8-17(2)9-6-10/h4,7,10-11H,3,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid?
2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-methylpiperidin-4-yl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116903021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).