[(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C21H26N2O5 — CID 9063670

IUPAC[(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCCCCCCc1ccc(C(=O)[C@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H26N2O5/c1-3-4-5-6-7-16-8-10-17(11-9-16)20(26)15(2)28-19(25)14-23-13-12-18(24)22-21(23)27/h8-13,15H,3-7,14H2,1-2H3,(H,22,24,27)/t15-/m0/s1
InChIKeyLPEVKVBDIVZEJB-HNNXBMFYSA-N
MW386.45 g/mol
LogP2.47
Rot. Bonds10

About [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 9063670) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID9063670
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESCCCCCCc1ccc(C(=O)[C@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIInChI=1S/C21H26N2O5/c1-3-4-5-6-7-16-8-10-17(11-9-16)20(26)15(2)28-19(25)14-23-13-12-18(24)22-21(23)27/h8-13,15H,3-7,14H2,1-2H3,(H,22,24,27)/t15-/m0/s1
InChIKeyLPEVKVBDIVZEJB-HNNXBMFYSA-N
XLogP2.47
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
[2-(4-butylanilino)-2-oxoethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7602163
ethyl 5-[(2R)-2-[2-(2,4-dioxopyrimidin-1-yl)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7633047
(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063596
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063716
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632990
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(2,5-dioxopyrrolidin-1-yl)acetate
CID 52889689

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 9063670) is [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is CCCCCCc1ccc(C(=O)[C@H](C)OC(=O)Cn2ccc(=O)[nH]c2=O)cc1.
What is the InChIKey of [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is LPEVKVBDIVZEJB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-3-4-5-6-7-16-8-10-17(11-9-16)20(26)15(2)28-19(25)14-23-13-12-18(24)22-21(23)27/h8-13,15H,3-7,14H2,1-2H3,(H,22,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 386.45 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-hexylphenyl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9063670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).