6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide

C21H26ClN3O3 — CID 158117873

IUPAC6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide
SMILESCCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)CCCC(N)=O
InChIInChI=1S/C21H26ClN3O3/c1-2-3-4-8-20-24-18(15-9-11-16(22)12-10-15)13-21(28)25(20)14-17(26)6-5-7-19(23)27/h9-13H,2-8,14H2,1H3,(H2,23,27)
InChIKeyFRFXVGQLLSEUHU-UHFFFAOYSA-N
MW403.91 g/mol
LogP3.52
Rot. Bonds11

About 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide

6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide (PubChem CID 158117873) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide.

Molecular Properties

Compound Name6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide
PubChem CID158117873
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide
SMILESCCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)CCCC(N)=O
InChIInChI=1S/C21H26ClN3O3/c1-2-3-4-8-20-24-18(15-9-11-16(22)12-10-15)13-21(28)25(20)14-17(26)6-5-7-19(23)27/h9-13H,2-8,14H2,1H3,(H2,23,27)
InChIKeyFRFXVGQLLSEUHU-UHFFFAOYSA-N
XLogP3.52
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-3-[5-(dimethylamino)-2-oxopentyl]-2-pentylpyrimidin-4-one
CID 157437574
methyl 2-[[2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetyl]amino]-2-methylpropanoate
CID 137426243
2-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]acetamide
CID 137426068
3-[3-(1-butanoylpiperidin-4-yl)-2-oxopropyl]-6-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 159449379
N-(1-aminocyclopropyl)-2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]acetamide
CID 145024850
2-[4-(2-acetamido-4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]acetic acid;N-[5-chloro-2-[6-oxo-1-(2-oxopropyl)-2-pentylpyrimidin-4-yl]phenyl]acetamide
CID 162004108
2-[4-[3-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-2-oxopropyl]piperidin-1-yl]-N-methylacetamide
CID 148502641
6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 129198073
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-sulfamoylethyl)acetamide
CID 137426070
6-(4-methylphenyl)-3-(2-oxopropyl)-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 130182392
6-chloro-3-[3-(1-isocyanocyclopropyl)-2-oxopropyl]-2-pentylpyrimidin-4-one
CID 159052715
N-(2-amino-2-oxoethyl)-3-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]benzamide
CID 129198088

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide?
The IUPAC name of 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide (CID 158117873) is 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide.
What is the SMILES notation for 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide?
The canonical SMILES for 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide is CCCCCc1nc(-c2ccc(Cl)cc2)cc(=O)n1CC(=O)CCCC(N)=O.
What is the InChIKey of 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide?
The InChIKey is FRFXVGQLLSEUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-2-3-4-8-20-24-18(15-9-11-16(22)12-10-15)13-21(28)25(20)14-17(26)6-5-7-19(23)27/h9-13H,2-8,14H2,1H3,(H2,23,27).
What are the key properties of 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide?
6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide has a molecular weight of 403.91 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenyl)-6-oxo-2-pentylpyrimidin-1-yl]-5-oxohexanamide is sourced from PubChem (CID 158117873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).