ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate

C16H21N3O6 — CID 59304770

IUPACethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate
SMILESCCCCCCc1cc(=O)oc2nc(ONC(=O)OCC)[nH]c(=O)c12
InChIInChI=1S/C16H21N3O6/c1-3-5-6-7-8-10-9-11(20)24-14-12(10)13(21)17-15(18-14)25-19-16(22)23-4-2/h9H,3-8H2,1-2H3,(H,19,22)(H,17,18,21)
InChIKeyRLRRGCXIHMNMLN-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.04
Rot. Bonds8

About ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate

ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate (PubChem CID 59304770) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate.

Molecular Properties

Compound Nameethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate
PubChem CID59304770
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Nameethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate
SMILESCCCCCCc1cc(=O)oc2nc(ONC(=O)OCC)[nH]c(=O)c12
InChIInChI=1S/C16H21N3O6/c1-3-5-6-7-8-10-9-11(20)24-14-12(10)13(21)17-15(18-14)25-19-16(22)23-4-2/h9H,3-8H2,1-2H3,(H,19,22)(H,17,18,21)
InChIKeyRLRRGCXIHMNMLN-UHFFFAOYSA-N
XLogP2.04
TPSA123.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate?
The IUPAC name of ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate (CID 59304770) is ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate.
What is the SMILES notation for ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate?
The canonical SMILES for ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate is CCCCCCc1cc(=O)oc2nc(ONC(=O)OCC)[nH]c(=O)c12.
What is the InChIKey of ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate?
The InChIKey is RLRRGCXIHMNMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-3-5-6-7-8-10-9-11(20)24-14-12(10)13(21)17-15(18-14)25-19-16(22)23-4-2/h9H,3-8H2,1-2H3,(H,19,22)(H,17,18,21).
What are the key properties of ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate?
ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate has a molecular weight of 351.36 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate is sourced from PubChem (CID 59304770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).