ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate

C16H13N3O5 — CID 123954199

IUPACethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1-c1cc(=O)c2[nH]c(=O)ncc2o1
InChIInChI=1S/C16H13N3O5/c1-2-23-16(22)18-10-6-4-3-5-9(10)12-7-11(20)14-13(24-12)8-17-15(21)19-14/h3-8H,2H2,1H3,(H,18,22)(H,17,19,21)
InChIKeyPNKHROSNMOLYSV-UHFFFAOYSA-N
MW327.30 g/mol
LogP2.11
Rot. Bonds3

About ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate

ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate (PubChem CID 123954199) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate
PubChem CID123954199
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Nameethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate
SMILESCCOC(=O)Nc1ccccc1-c1cc(=O)c2[nH]c(=O)ncc2o1
InChIInChI=1S/C16H13N3O5/c1-2-23-16(22)18-10-6-4-3-5-9(10)12-7-11(20)14-13(24-12)8-17-15(21)19-14/h3-8H,2H2,1H3,(H,18,22)(H,17,19,21)
InChIKeyPNKHROSNMOLYSV-UHFFFAOYSA-N
XLogP2.11
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate?
The IUPAC name of ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate (CID 123954199) is ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate?
The canonical SMILES for ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate is CCOC(=O)Nc1ccccc1-c1cc(=O)c2[nH]c(=O)ncc2o1.
What is the InChIKey of ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate?
The InChIKey is PNKHROSNMOLYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-2-23-16(22)18-10-6-4-3-5-9(10)12-7-11(20)14-13(24-12)8-17-15(21)19-14/h3-8H,2H2,1H3,(H,18,22)(H,17,19,21).
What are the key properties of ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate?
ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate has a molecular weight of 327.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2,8-dioxo-1H-pyrano[3,2-d]pyrimidin-6-yl)phenyl]carbamate is sourced from PubChem (CID 123954199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).