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

C15H22N4O4 — CID 135896960

IUPACethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1
InChIInChI=1S/C15H22N4O4/c1-4-23-15(22)19-7-5-18(6-8-19)13(20)9-12-10(2)16-11(3)17-14(12)21/h4-9H2,1-3H3,(H,16,17,21)
InChIKeyPLBFJWVEDXAGBT-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.23
Rot. Bonds3

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

ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate (PubChem CID 135896960) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
PubChem CID135896960
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Nameethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1
InChIInChI=1S/C15H22N4O4/c1-4-23-15(22)19-7-5-18(6-8-19)13(20)9-12-10(2)16-11(3)17-14(12)21/h4-9H2,1-3H3,(H,16,17,21)
InChIKeyPLBFJWVEDXAGBT-UHFFFAOYSA-N
XLogP0.23
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate (CID 135896960) is ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2c(C)nc(C)[nH]c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is PLBFJWVEDXAGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-4-23-15(22)19-7-5-18(6-8-19)13(20)9-12-10(2)16-11(3)17-14(12)21/h4-9H2,1-3H3,(H,16,17,21).
What are the key properties of ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 322.37 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 135896960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).