4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione

C22H27N3O5 — CID 91887183

IUPAC4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
SMILESCCOc1ccc(C2NC(=O)N(CC(=O)N3CCC(C)CC3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C22H27N3O5/c1-3-29-16-6-4-15(5-7-16)20-19-17(13-30-21(19)27)25(22(28)23-20)12-18(26)24-10-8-14(2)9-11-24/h4-7,14,20H,3,8-13H2,1-2H3,(H,23,28)
InChIKeyQUMCELOXBGUKIM-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.22
Rot. Bonds5

About 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione

4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione (PubChem CID 91887183) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
PubChem CID91887183
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione
SMILESCCOc1ccc(C2NC(=O)N(CC(=O)N3CCC(C)CC3)C3=C2C(=O)OC3)cc1
InChIInChI=1S/C22H27N3O5/c1-3-29-16-6-4-15(5-7-16)20-19-17(13-30-21(19)27)25(22(28)23-20)12-18(26)24-10-8-14(2)9-11-24/h4-7,14,20H,3,8-13H2,1-2H3,(H,23,28)
InChIKeyQUMCELOXBGUKIM-UHFFFAOYSA-N
XLogP2.22
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione (CID 91887183) is 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione is CCOc1ccc(C2NC(=O)N(CC(=O)N3CCC(C)CC3)C3=C2C(=O)OC3)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is QUMCELOXBGUKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-29-16-6-4-15(5-7-16)20-19-17(13-30-21(19)27)25(22(28)23-20)12-18(26)24-10-8-14(2)9-11-24/h4-7,14,20H,3,8-13H2,1-2H3,(H,23,28).
What are the key properties of 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione?
4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 413.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4,7-dihydro-3H-furo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 91887183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).