benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate

C18H17N3O6 — CID 59304550

IUPACbenzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate
SMILESO=C(NCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12)OCc1ccccc1
InChIInChI=1S/C18H17N3O6/c22-13-9-12(14-15(23)20-17(24)21-16(14)27-13)7-4-8-19-18(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,19,25)(H2,20,21,23,24)
InChIKeyCIIWCNSRXMOFOH-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.03
Rot. Bonds6

About benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate

benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate (PubChem CID 59304550) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate
PubChem CID59304550
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namebenzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate
SMILESO=C(NCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12)OCc1ccccc1
InChIInChI=1S/C18H17N3O6/c22-13-9-12(14-15(23)20-17(24)21-16(14)27-13)7-4-8-19-18(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,19,25)(H2,20,21,23,24)
InChIKeyCIIWCNSRXMOFOH-UHFFFAOYSA-N
XLogP1.03
TPSA134.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate?
The IUPAC name of benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate (CID 59304550) is benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate is O=C(NCCCc1cc(=O)oc2[nH]c(=O)[nH]c(=O)c12)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate?
The InChIKey is CIIWCNSRXMOFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-13-9-12(14-15(23)20-17(24)21-16(14)27-13)7-4-8-19-18(25)26-10-11-5-2-1-3-6-11/h1-3,5-6,9H,4,7-8,10H2,(H,19,25)(H2,20,21,23,24).
What are the key properties of benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate?
benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate has a molecular weight of 371.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)propyl]carbamate is sourced from PubChem (CID 59304550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).