5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C17H20N4O3 — CID 659681

IUPAC5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H20N4O3/c22-15-14(16(23)20-17(24)19-15)10-18-13-6-8-21(9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H3,19,20,22,23,24)/b18-10+
InChIKeyMGBHPYOOFFIZRX-VCHYOVAHSA-N
MW328.37 g/mol
LogP0.85
Rot. Bonds4

About 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 659681) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID659681
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]1
InChIInChI=1S/C17H20N4O3/c22-15-14(16(23)20-17(24)19-15)10-18-13-6-8-21(9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H3,19,20,22,23,24)/b18-10+
InChIKeyMGBHPYOOFFIZRX-VCHYOVAHSA-N
XLogP0.85
TPSA101.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 659681) is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is O=c1[nH]c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]1.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is MGBHPYOOFFIZRX-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N4O3/c22-15-14(16(23)20-17(24)19-15)10-18-13-6-8-21(9-7-13)11-12-4-2-1-3-5-12/h1-5,10,13H,6-9,11H2,(H3,19,20,22,23,24)/b18-10+.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 328.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 659681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).