1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid

C16H23N3O4 — CID 70783224

IUPAC1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C16H23N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21)
InChIKeySRPSGBQOFUALHW-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.11
Rot. Bonds5

About 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid

1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid (PubChem CID 70783224) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
PubChem CID70783224
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1
InChIInChI=1S/C16H23N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21)
InChIKeySRPSGBQOFUALHW-UHFFFAOYSA-N
XLogP1.11
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid (CID 70783224) is 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid is CCCC1(C(=O)O)CCCN(C(=O)Cc2cnc(C)[nH]c2=O)C1.
What is the InChIKey of 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid?
The InChIKey is SRPSGBQOFUALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-5-16(15(22)23)6-4-7-19(10-16)13(20)8-12-9-17-11(2)18-14(12)21/h9H,3-8,10H2,1-2H3,(H,22,23)(H,17,18,21).
What are the key properties of 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid?
1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 70783224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).