2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde

C25H26FN3O2 — CID 174627784

IUPAC2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
SMILESCc1nc(CC2CCN(c3ccc(Cc4ccccc4)c(F)c3)CC2)nc(C=O)c1O
InChIInChI=1S/C25H26FN3O2/c1-17-25(31)23(16-30)28-24(27-17)14-19-9-11-29(12-10-19)21-8-7-20(22(26)15-21)13-18-5-3-2-4-6-18/h2-8,15-16,19,31H,9-14H2,1H3
InChIKeyWMDZFFWZRSCWMC-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.49
Rot. Bonds6

About 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde

2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (PubChem CID 174627784) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
PubChem CID174627784
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
SMILESCc1nc(CC2CCN(c3ccc(Cc4ccccc4)c(F)c3)CC2)nc(C=O)c1O
InChIInChI=1S/C25H26FN3O2/c1-17-25(31)23(16-30)28-24(27-17)14-19-9-11-29(12-10-19)21-8-7-20(22(26)15-21)13-18-5-3-2-4-6-18/h2-8,15-16,19,31H,9-14H2,1H3
InChIKeyWMDZFFWZRSCWMC-UHFFFAOYSA-N
XLogP4.49
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The IUPAC name of 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (CID 174627784) is 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is Cc1nc(CC2CCN(c3ccc(Cc4ccccc4)c(F)c3)CC2)nc(C=O)c1O.
What is the InChIKey of 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The InChIKey is WMDZFFWZRSCWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-17-25(31)23(16-30)28-24(27-17)14-19-9-11-29(12-10-19)21-8-7-20(22(26)15-21)13-18-5-3-2-4-6-18/h2-8,15-16,19,31H,9-14H2,1H3.
What are the key properties of 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde has a molecular weight of 419.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-benzyl-3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 174627784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).