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

C21H36N4O2 — CID 66737894

IUPAC1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(CCC3CCCCC3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H36N4O2/c1-18-17-25(21(27)22-20(18)26)11-6-5-10-23-13-15-24(16-14-23)12-9-19-7-3-2-4-8-19/h17,19H,2-16H2,1H3,(H,22,26,27)
InChIKeyAAWCTLYAFXCANJ-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.21
Rot. Bonds8

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

1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (PubChem CID 66737894) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
PubChem CID66737894
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CCCCN2CCN(CCC3CCCCC3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C21H36N4O2/c1-18-17-25(21(27)22-20(18)26)11-6-5-10-23-13-15-24(16-14-23)12-9-19-7-3-2-4-8-19/h17,19H,2-16H2,1H3,(H,22,26,27)
InChIKeyAAWCTLYAFXCANJ-UHFFFAOYSA-N
XLogP2.21
TPSA61.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione (CID 66737894) is 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CCCCN2CCN(CCC3CCCCC3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is AAWCTLYAFXCANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-18-17-25(21(27)22-20(18)26)11-6-5-10-23-13-15-24(16-14-23)12-9-19-7-3-2-4-8-19/h17,19H,2-16H2,1H3,(H,22,26,27).
What are the key properties of 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione?
1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 376.55 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-cyclohexylethyl)piperazin-1-yl]butyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 66737894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).