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

C24H26N4O3 — CID 1415725

IUPAC5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O3/c1-17-7-5-6-10-21(17)28-23(30)20(22(29)26-24(28)31)15-25-19-11-13-27(14-12-19)16-18-8-3-2-4-9-18/h2-10,15,19,30H,11-14,16H2,1H3,(H,26,29,31)/b25-15+
InChIKeyUPEPFXHGPYCJCQ-MFKUBSTISA-N
MW418.50 g/mol
LogP2.62
Rot. Bonds5

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

5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 1415725) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID1415725
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESCc1ccccc1-n1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C24H26N4O3/c1-17-7-5-6-10-21(17)28-23(30)20(22(29)26-24(28)31)15-25-19-11-13-27(14-12-19)16-18-8-3-2-4-9-18/h2-10,15,19,30H,11-14,16H2,1H3,(H,26,29,31)/b25-15+
InChIKeyUPEPFXHGPYCJCQ-MFKUBSTISA-N
XLogP2.62
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 1415725) is 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is Cc1ccccc1-n1c(O)c(/C=N/C2CCN(Cc3ccccc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is UPEPFXHGPYCJCQ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H26N4O3/c1-17-7-5-6-10-21(17)28-23(30)20(22(29)26-24(28)31)15-25-19-11-13-27(14-12-19)16-18-8-3-2-4-9-18/h2-10,15,19,30H,11-14,16H2,1H3,(H,26,29,31)/b25-15+.
What are the key properties of 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 418.50 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzylpiperidin-4-yl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1415725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).