ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate

C16H23N3O4 — CID 135896948

IUPACethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1
InChIInChI=1S/C16H23N3O4/c1-4-23-16(22)12-5-7-19(8-6-12)14(20)9-13-10(2)17-11(3)18-15(13)21/h12H,4-9H2,1-3H3,(H,17,18,21)
InChIKeyITNVISSVPLXTQV-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.73
Rot. Bonds4

About ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate (PubChem CID 135896948) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate
PubChem CID135896948
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1
InChIInChI=1S/C16H23N3O4/c1-4-23-16(22)12-5-7-19(8-6-12)14(20)9-13-10(2)17-11(3)18-15(13)21/h12H,4-9H2,1-3H3,(H,17,18,21)
InChIKeyITNVISSVPLXTQV-UHFFFAOYSA-N
XLogP0.73
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate (CID 135896948) is ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1.
What is the InChIKey of ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is ITNVISSVPLXTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-23-16(22)12-5-7-19(8-6-12)14(20)9-13-10(2)17-11(3)18-15(13)21/h12H,4-9H2,1-3H3,(H,17,18,21).
What are the key properties of ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 135896948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).