5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

C22H27FN4O3 — CID 121026961

IUPAC5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H27FN4O3/c23-19-9-5-4-6-16(19)15-27-21(29)18(14-24-22(27)30)20(28)26-12-10-25(11-13-26)17-7-2-1-3-8-17/h4-6,9,14,17H,1-3,7-8,10-13,15H2,(H,24,30)
InChIKeyQYAXPDLOVMXMAG-UHFFFAOYSA-N
MW414.48 g/mol
LogP1.81
Rot. Bonds4

About 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione

5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (PubChem CID 121026961) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
PubChem CID121026961
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Name5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
SMILESO=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H27FN4O3/c23-19-9-5-4-6-16(19)15-27-21(29)18(14-24-22(27)30)20(28)26-12-10-25(11-13-26)17-7-2-1-3-8-17/h4-6,9,14,17H,1-3,7-8,10-13,15H2,(H,24,30)
InChIKeyQYAXPDLOVMXMAG-UHFFFAOYSA-N
XLogP1.81
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methyl]-5-(4-cyclohexylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 121027330
3-[(2-fluorophenyl)methyl]-2,4-dioxo-1H-pyrimidine-5-carboxylic acid
CID 165435259
5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 121026860
3-[(2-fluorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 121026825
5-acetyl-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80642970
(4-cyclopentylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 796441
1-(4-cyclohexylpiperazin-1-yl)-2-(2-fluorophenyl)ethanone
CID 113073065
4-cyclopentyl-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 38947749
1-cyclopentyl-4-[(2-fluorophenyl)methyl]piperazine
CID 740956
3-[(2-chlorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-1H-pyrimidine-2,4-dione
CID 71778444
4-cycloheptyl-N-[2-(2-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109024
5-(piperidine-1-carbonyl)-3-(thiophen-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 121025993

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione (CID 121026961) is 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
The InChIKey is QYAXPDLOVMXMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c23-19-9-5-4-6-16(19)15-27-21(29)18(14-24-22(27)30)20(28)26-12-10-25(11-13-26)17-7-2-1-3-8-17/h4-6,9,14,17H,1-3,7-8,10-13,15H2,(H,24,30).
What are the key properties of 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione?
5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione has a molecular weight of 414.48 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylpiperazine-1-carbonyl)-3-[(2-fluorophenyl)methyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 121026961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).