4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde

C13H20N4O3 — CID 135911490

IUPAC4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCCc1c(COC)nc(N2CCN(C=O)CC2)[nH]c1=O
InChIInChI=1S/C13H20N4O3/c1-3-10-11(8-20-2)14-13(15-12(10)19)17-6-4-16(9-18)5-7-17/h9H,3-8H2,1-2H3,(H,14,15,19)
InChIKeyCLFHBBNZZGVRJQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP-0.24
Rot. Bonds5

About 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 135911490) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID135911490
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCCc1c(COC)nc(N2CCN(C=O)CC2)[nH]c1=O
InChIInChI=1S/C13H20N4O3/c1-3-10-11(8-20-2)14-13(15-12(10)19)17-6-4-16(9-18)5-7-17/h9H,3-8H2,1-2H3,(H,14,15,19)
InChIKeyCLFHBBNZZGVRJQ-UHFFFAOYSA-N
XLogP-0.24
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 135911490) is 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde is CCc1c(COC)nc(N2CCN(C=O)CC2)[nH]c1=O.
What is the InChIKey of 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is CLFHBBNZZGVRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-10-11(8-20-2)14-13(15-12(10)19)17-6-4-16(9-18)5-7-17/h9H,3-8H2,1-2H3,(H,14,15,19).
What are the key properties of 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 280.33 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 135911490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).