1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid

C12H15N3O4S — CID 60643028

IUPAC1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C12H15N3O4S/c16-9-1-4-13-12(14-9)20-7-10(17)15-5-2-8(3-6-15)11(18)19/h1,4,8H,2-3,5-7H2,(H,18,19)(H,13,14,16)
InChIKeyVXIBKYCTXZMENA-UHFFFAOYSA-N
MW297.34 g/mol
LogP0.19
Rot. Bonds4

About 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid

1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (PubChem CID 60643028) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
PubChem CID60643028
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1
InChIInChI=1S/C12H15N3O4S/c16-9-1-4-13-12(14-9)20-7-10(17)15-5-2-8(3-6-15)11(18)19/h1,4,8H,2-3,5-7H2,(H,18,19)(H,13,14,16)
InChIKeyVXIBKYCTXZMENA-UHFFFAOYSA-N
XLogP0.19
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid (CID 60643028) is 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CSc2nccc(=O)[nH]2)CC1.
What is the InChIKey of 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
The InChIKey is VXIBKYCTXZMENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c16-9-1-4-13-12(14-9)20-7-10(17)15-5-2-8(3-6-15)11(18)19/h1,4,8H,2-3,5-7H2,(H,18,19)(H,13,14,16).
What are the key properties of 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid?
1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid has a molecular weight of 297.34 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 60643028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).