ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate

C16H18N4O4 — CID 976747

IUPACethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1
InChIInChI=1S/C16H18N4O4/c1-2-24-16(23)19-9-7-18(8-10-19)14-12(11-21)15(22)20-6-4-3-5-13(20)17-14/h3-6,11H,2,7-10H2,1H3
InChIKeyHHKXRGZMFJZKGH-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.79
Rot. Bonds3

About ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate

ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate (PubChem CID 976747) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate
PubChem CID976747
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Nameethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1
InChIInChI=1S/C16H18N4O4/c1-2-24-16(23)19-9-7-18(8-10-19)14-12(11-21)15(22)20-6-4-3-5-13(20)17-14/h3-6,11H,2,7-10H2,1H3
InChIKeyHHKXRGZMFJZKGH-UHFFFAOYSA-N
XLogP0.79
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate (CID 976747) is ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2C=O)CC1.
What is the InChIKey of ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate?
The InChIKey is HHKXRGZMFJZKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-2-24-16(23)19-9-7-18(8-10-19)14-12(11-21)15(22)20-6-4-3-5-13(20)17-14/h3-6,11H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate?
ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-formyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 976747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).