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

C18H20FN3O2 — CID 174613533

IUPAC2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
SMILESCc1nc(CC2CCN(c3cccc(F)c3)CC2)nc(C=O)c1O
InChIInChI=1S/C18H20FN3O2/c1-12-18(24)16(11-23)21-17(20-12)9-13-5-7-22(8-6-13)15-4-2-3-14(19)10-15/h2-4,10-11,13,24H,5-9H2,1H3
InChIKeyFFHCHDIRBSNJGE-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.90
Rot. Bonds4

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

2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (PubChem CID 174613533) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
PubChem CID174613533
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
SMILESCc1nc(CC2CCN(c3cccc(F)c3)CC2)nc(C=O)c1O
InChIInChI=1S/C18H20FN3O2/c1-12-18(24)16(11-23)21-17(20-12)9-13-5-7-22(8-6-13)15-4-2-3-14(19)10-15/h2-4,10-11,13,24H,5-9H2,1H3
InChIKeyFFHCHDIRBSNJGE-UHFFFAOYSA-N
XLogP2.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.90
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-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The IUPAC name of 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde (CID 174613533) is 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The canonical SMILES for 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is Cc1nc(CC2CCN(c3cccc(F)c3)CC2)nc(C=O)c1O.
What is the InChIKey of 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
The InChIKey is FFHCHDIRBSNJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-12-18(24)16(11-23)21-17(20-12)9-13-5-7-22(8-6-13)15-4-2-3-14(19)10-15/h2-4,10-11,13,24H,5-9H2,1H3.
What are the key properties of 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde?
2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde has a molecular weight of 329.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde is sourced from PubChem (CID 174613533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).