1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione

C21H29N3O2 — CID 66737741

IUPAC1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCC(Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N3O2/c1-17-16-24(21(26)22-20(17)25)12-6-5-11-23-13-9-19(10-14-23)15-18-7-3-2-4-8-18/h2-4,7-8,16,19H,5-6,9-15H2,1H3,(H,22,25,26)
InChIKeyZHBCPJPJEFFWFU-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.58
Rot. Bonds7

About 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione

1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 66737741) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
PubChem CID66737741
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCC(Cc3ccccc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N3O2/c1-17-16-24(21(26)22-20(17)25)12-6-5-11-23-13-9-19(10-14-23)15-18-7-3-2-4-8-18/h2-4,7-8,16,19H,5-6,9-15H2,1H3,(H,22,25,26)
InChIKeyZHBCPJPJEFFWFU-UHFFFAOYSA-N
XLogP2.58
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione (CID 66737741) is 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCN2CCC(Cc3ccccc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ZHBCPJPJEFFWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-17-16-24(21(26)22-20(17)25)12-6-5-11-23-13-9-19(10-14-23)15-18-7-3-2-4-8-18/h2-4,7-8,16,19H,5-6,9-15H2,1H3,(H,22,25,26).
What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione?
1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 355.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 66737741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).