5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C17H16N2O4S — CID 58187356

IUPAC5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(S(=O)C(C)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C17H16N2O4S/c1-3-11-9-13(20)23-16-14(11)15(21)18-17(19-16)24(22)10(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyVUHMPXNHBDKBHX-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.31
Rot. Bonds4

About 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 58187356) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID58187356
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(S(=O)C(C)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C17H16N2O4S/c1-3-11-9-13(20)23-16-14(11)15(21)18-17(19-16)24(22)10(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyVUHMPXNHBDKBHX-UHFFFAOYSA-N
XLogP2.31
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 58187356) is 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(S(=O)C(C)c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is VUHMPXNHBDKBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-3-11-9-13(20)23-16-14(11)15(21)18-17(19-16)24(22)10(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,19,21).
What are the key properties of 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 344.39 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(1-phenylethylsulfinyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 58187356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).