5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

C16H16N2O7 — CID 171347016

IUPAC5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCOc1cc(C2CC(=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C16H16N2O7/c1-22-9-4-7(5-10(23-2)13(9)24-3)8-6-11(19)25-15-12(8)14(20)17-16(21)18-15/h4-5,8H,6H2,1-3H3,(H2,17,18,20,21)
InChIKeyKXGPURYXLGRMEN-UHFFFAOYSA-N
MW348.31 g/mol
LogP0.53
Rot. Bonds4

About 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione

5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (PubChem CID 171347016) has the molecular formula C16H16N2O7 and a molecular weight of 348.31 g/mol. Its IUPAC name is 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.

Molecular Properties

Compound Name5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
PubChem CID171347016
Molecular FormulaC16H16N2O7
Molecular Weight348.31 g/mol
Exact Mass348.10
IUPAC Name5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione
SMILESCOc1cc(C2CC(=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C16H16N2O7/c1-22-9-4-7(5-10(23-2)13(9)24-3)8-6-11(19)25-15-12(8)14(20)17-16(21)18-15/h4-5,8H,6H2,1-3H3,(H2,17,18,20,21)
InChIKeyKXGPURYXLGRMEN-UHFFFAOYSA-N
XLogP0.53
TPSA119.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The IUPAC name of 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione (CID 171347016) is 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione.
What is the SMILES notation for 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The canonical SMILES for 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is COc1cc(C2CC(=O)Oc3[nH]c(=O)[nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
The InChIKey is KXGPURYXLGRMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7/c1-22-9-4-7(5-10(23-2)13(9)24-3)8-6-11(19)25-15-12(8)14(20)17-16(21)18-15/h4-5,8H,6H2,1-3H3,(H2,17,18,20,21).
What are the key properties of 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione?
5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione has a molecular weight of 348.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione is sourced from PubChem (CID 171347016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).