1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C17H25N3O3 — CID 72895539

IUPAC1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(c2cc(C3CC3)ncn2)C1
InChIInChI=1S/C17H25N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-20(11-17)15-10-14(13-4-5-13)18-12-19-15/h10,12-13H,2-9,11H2,1H3,(H,21,22)
InChIKeyMRAPSBKVGFKVMY-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.45
Rot. Bonds7

About 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 72895539) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID72895539
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCCC1(C(=O)O)CCCN(c2cc(C3CC3)ncn2)C1
InChIInChI=1S/C17H25N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-20(11-17)15-10-14(13-4-5-13)18-12-19-15/h10,12-13H,2-9,11H2,1H3,(H,21,22)
InChIKeyMRAPSBKVGFKVMY-UHFFFAOYSA-N
XLogP2.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 72895539) is 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is COCCCC1(C(=O)O)CCCN(c2cc(C3CC3)ncn2)C1.
What is the InChIKey of 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is MRAPSBKVGFKVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-23-9-3-7-17(16(21)22)6-2-8-20(11-17)15-10-14(13-4-5-13)18-12-19-15/h10,12-13H,2-9,11H2,1H3,(H,21,22).
What are the key properties of 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72895539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).