ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H24N3O3+ — CID 8546348

IUPACethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1
InChIInChI=1S/C14H23N3O3/c1-3-20-13(18)11-8-15-14(19)16-12(11)9-17-6-4-10(2)5-7-17/h10H,3-9H2,1-2H3,(H2,15,16,19)/p+1
InChIKeyIKWHRSAALIACPB-UHFFFAOYSA-O
MW282.36 g/mol
LogP-0.57
Rot. Bonds4

About ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8546348) has the molecular formula C14H24N3O3+ and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8546348
Molecular FormulaC14H24N3O3+
Molecular Weight282.36 g/mol
Exact Mass282.18
IUPAC Nameethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1
InChIInChI=1S/C14H23N3O3/c1-3-20-13(18)11-8-15-14(19)16-12(11)9-17-6-4-10(2)5-7-17/h10H,3-9H2,1-2H3,(H2,15,16,19)/p+1
InChIKeyIKWHRSAALIACPB-UHFFFAOYSA-O
XLogP-0.57
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8546348) is ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCC(C)CC2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is IKWHRSAALIACPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H23N3O3/c1-3-20-13(18)11-8-15-14(19)16-12(11)9-17-6-4-10(2)5-7-17/h10H,3-9H2,1-2H3,(H2,15,16,19)/p+1.
What are the key properties of ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 282.36 g/mol, XLogP of -0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8546348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).