5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione

C22H24N4O4 — CID 3851316

IUPAC5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O4/c27-20-19(21(28)26(22(29)24-20)15-18-7-4-12-30-18)13-23-17-8-10-25(11-9-17)14-16-5-2-1-3-6-16/h1-7,12-13,17,28H,8-11,14-15H2,(H,24,27,29)/b23-13+
InChIKeySJKCXBSXTOGYHN-YDZHTSKRSA-N
MW408.46 g/mol
LogP1.97
Rot. Bonds6

About 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione

5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 3851316) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID3851316
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H24N4O4/c27-20-19(21(28)26(22(29)24-20)15-18-7-4-12-30-18)13-23-17-8-10-25(11-9-17)14-16-5-2-1-3-6-16/h1-7,12-13,17,28H,8-11,14-15H2,(H,24,27,29)/b23-13+
InChIKeySJKCXBSXTOGYHN-YDZHTSKRSA-N
XLogP1.97
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione (CID 3851316) is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is SJKCXBSXTOGYHN-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-20-19(21(28)26(22(29)24-20)15-18-7-4-12-30-18)13-23-17-8-10-25(11-9-17)14-16-5-2-1-3-6-16/h1-7,12-13,17,28H,8-11,14-15H2,(H,24,27,29)/b23-13+.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione?
5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 408.46 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3851316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).