6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate

C20H23F5N2O4S — CID 170124950

IUPAC6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCn1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23F5N2O4S/c1-14(2)19(29)31-12-6-4-3-5-11-27-13-17(18(28)26-20(27)30)15-7-9-16(10-8-15)32(21,22,23,24)25/h7-10,13H,1,3-6,11-12H2,2H3,(H,26,28,30)
InChIKeyJDNXNVMGBQKKNF-UHFFFAOYSA-N
MW482.47 g/mol
LogP5.54
Rot. Bonds10

About 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate

6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate (PubChem CID 170124950) has the molecular formula C20H23F5N2O4S and a molecular weight of 482.47 g/mol. Its IUPAC name is 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate
PubChem CID170124950
Molecular FormulaC20H23F5N2O4S
Molecular Weight482.47 g/mol
Exact Mass482.13
IUPAC Name6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCn1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23F5N2O4S/c1-14(2)19(29)31-12-6-4-3-5-11-27-13-17(18(28)26-20(27)30)15-7-9-16(10-8-15)32(21,22,23,24)25/h7-10,13H,1,3-6,11-12H2,2H3,(H,26,28,30)
InChIKeyJDNXNVMGBQKKNF-UHFFFAOYSA-N
XLogP5.54
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
[6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-6-oxohexyl] 2-methylprop-2-enoate
CID 169034515
6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125707
6-[5-(4-methoxyphenyl)-2,4-dioxopyrimidin-1-yl]hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125745
5-methyl-1-[4-(2-methylprop-2-enoxy)butyl]pyrimidine-2,4-dione
CID 118938736
6-(5-fluoro-2,4-dioxo-1H-pyrimidin-3-yl)hexyl 2-methylprop-2-enoate
CID 169034471
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[[methyl-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-prop-2-enoylamino]hexyl 2-methylprop-2-enoate
CID 170124958
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
hexane-1,6-diol;9-(2-methylprop-2-enoyloxy)nonyl 2-methylprop-2-enoate
CID 90169594
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382

Frequently Asked Questions

What is the IUPAC name of 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate (CID 170124950) is 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCn1cc(-c2ccc(S(F)(F)(F)(F)F)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate?
The InChIKey is JDNXNVMGBQKKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5N2O4S/c1-14(2)19(29)31-12-6-4-3-5-11-27-13-17(18(28)26-20(27)30)15-7-9-16(10-8-15)32(21,22,23,24)25/h7-10,13H,1,3-6,11-12H2,2H3,(H,26,28,30).
What are the key properties of 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate?
6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate has a molecular weight of 482.47 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,4-dioxo-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyrimidin-1-yl]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 170124950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).