ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H22N3O3+ — CID 8520280

IUPACethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCCCC2)NC(=O)NC1
InChIInChI=1S/C13H21N3O3/c1-2-19-12(17)10-8-14-13(18)15-11(10)9-16-6-4-3-5-7-16/h2-9H2,1H3,(H2,14,15,18)/p+1
InChIKeyPTIWYJKDALJDJY-UHFFFAOYSA-O
MW268.34 g/mol
LogP-0.81
Rot. Bonds4

About ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8520280) has the molecular formula C13H22N3O3+ and a molecular weight of 268.34 g/mol. Its IUPAC name is ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8520280
Molecular FormulaC13H22N3O3+
Molecular Weight268.34 g/mol
Exact Mass268.17
IUPAC Nameethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCCCC2)NC(=O)NC1
InChIInChI=1S/C13H21N3O3/c1-2-19-12(17)10-8-14-13(18)15-11(10)9-16-6-4-3-5-7-16/h2-9H2,1H3,(H2,14,15,18)/p+1
InChIKeyPTIWYJKDALJDJY-UHFFFAOYSA-O
XLogP-0.81
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8520280) is ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCCCC2)NC(=O)NC1.
What is the InChIKey of ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is PTIWYJKDALJDJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21N3O3/c1-2-19-12(17)10-8-14-13(18)15-11(10)9-16-6-4-3-5-7-16/h2-9H2,1H3,(H2,14,15,18)/p+1.
What are the key properties of ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 268.34 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-6-(piperidin-1-ium-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8520280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).