6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

C22H37FN2O4 — CID 170125933

IUPAC6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCn1cc(F)c(=O)n(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c1=O
InChIInChI=1S/C22H37FN2O4/c1-7-24-15-18(23)19(26)25(21(24)28)12-10-8-9-11-13-29-20(27)22(6,17(4)5)14-16(2)3/h15-17H,7-14H2,1-6H3
InChIKeyYEPXVUUYLWNIDT-UHFFFAOYSA-N
MW412.55 g/mol
LogP3.98
Rot. Bonds12

About 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate

6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 170125933) has the molecular formula C22H37FN2O4 and a molecular weight of 412.55 g/mol. Its IUPAC name is 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
PubChem CID170125933
Molecular FormulaC22H37FN2O4
Molecular Weight412.55 g/mol
Exact Mass412.27
IUPAC Name6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
SMILESCCn1cc(F)c(=O)n(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c1=O
InChIInChI=1S/C22H37FN2O4/c1-7-24-15-18(23)19(26)25(21(24)28)12-10-8-9-11-13-29-20(27)22(6,17(4)5)14-16(2)3/h15-17H,7-14H2,1-6H3
InChIKeyYEPXVUUYLWNIDT-UHFFFAOYSA-N
XLogP3.98
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

6-[3-ethyl-5-fluoro-2,6-bis(sulfanylidene)pyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125945
6-[2,4-dioxo-5-(trifluoromethyl)-1H-pyrimidin-3-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125949
8-(2,4-dioxo-1H-pyrimidin-3-yl)octyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125867
6-(5-butoxy-2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126165
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378
5-fluoro-1,3-dihexadecylpyrimidine-2,4-dione
CID 15579797
2-[4-[(2S)-2,4-dimethyl-2-propan-2-ylpentanoyl]oxybutoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 163802492
CID 174102272
CID 174102272
6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125745
[6-(5-methyl-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126050
[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126028
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459

Frequently Asked Questions

What is the IUPAC name of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The IUPAC name of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 170125933) is 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is CCn1cc(F)c(=O)n(CCCCCCOC(=O)C(C)(CC(C)C)C(C)C)c1=O.
What is the InChIKey of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
The InChIKey is YEPXVUUYLWNIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN2O4/c1-7-24-15-18(23)19(26)25(21(24)28)12-10-8-9-11-13-29-20(27)22(6,17(4)5)14-16(2)3/h15-17H,7-14H2,1-6H3.
What are the key properties of 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate?
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 412.55 g/mol, XLogP of 3.98, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).