propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate

C20H26N4O6 — CID 59389538

IUPACpropan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate
SMILESCCCCc1cc(=O)oc2nc(ON=C3CCN(C(=O)OC(C)C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H26N4O6/c1-4-5-6-13-11-15(25)29-18-16(13)17(26)21-19(22-18)30-23-14-7-9-24(10-8-14)20(27)28-12(2)3/h11-12H,4-10H2,1-3H3,(H,21,22,26)
InChIKeyYEPDEQZKOOFSKR-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.59
Rot. Bonds6

About propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate

propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate (PubChem CID 59389538) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate
PubChem CID59389538
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Namepropan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate
SMILESCCCCc1cc(=O)oc2nc(ON=C3CCN(C(=O)OC(C)C)CC3)[nH]c(=O)c12
InChIInChI=1S/C20H26N4O6/c1-4-5-6-13-11-15(25)29-18-16(13)17(26)21-19(22-18)30-23-14-7-9-24(10-8-14)20(27)28-12(2)3/h11-12H,4-10H2,1-3H3,(H,21,22,26)
InChIKeyYEPDEQZKOOFSKR-UHFFFAOYSA-N
XLogP2.59
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate (CID 59389538) is propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate is CCCCc1cc(=O)oc2nc(ON=C3CCN(C(=O)OC(C)C)CC3)[nH]c(=O)c12.
What is the InChIKey of propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate?
The InChIKey is YEPDEQZKOOFSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-4-5-6-13-11-15(25)29-18-16(13)17(26)21-19(22-18)30-23-14-7-9-24(10-8-14)20(27)28-12(2)3/h11-12H,4-10H2,1-3H3,(H,21,22,26).
What are the key properties of propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate?
propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(5-butyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]piperidine-1-carboxylate is sourced from PubChem (CID 59389538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).