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

C17H16N2O3S — CID 59304828

IUPAC5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(SC(C)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C17H16N2O3S/c1-3-11-9-13(20)22-16-14(11)15(21)18-17(19-16)23-10(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyAXJDZGZVSCSNFA-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.29
Rot. Bonds4

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

5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59304828) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59304828
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(SC(C)c3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C17H16N2O3S/c1-3-11-9-13(20)22-16-14(11)15(21)18-17(19-16)23-10(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyAXJDZGZVSCSNFA-UHFFFAOYSA-N
XLogP3.29
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.29
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-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59304828) is 5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(SC(C)c3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is AXJDZGZVSCSNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-3-11-9-13(20)22-16-14(11)15(21)18-17(19-16)23-10(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-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
5-ethyl-2-(1-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 328.39 g/mol, XLogP of 3.29, 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-phenylethylsulfanyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59304828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).