6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate

C21H35FN2O2S2 — CID 170125836

IUPAC6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
SMILESCCn1c(=S)c(F)cn(CCCCCCOC(=O)C(CC(C)C)C(C)C)c1=S
InChIInChI=1S/C21H35FN2O2S2/c1-6-24-19(27)18(22)14-23(21(24)28)11-9-7-8-10-12-26-20(25)17(16(4)5)13-15(2)3/h14-17H,6-13H2,1-5H3
InChIKeyRQOPIAXSHOJEQE-UHFFFAOYSA-N
MW430.66 g/mol
LogP6.33
Rot. Bonds12

About 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate

6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate (PubChem CID 170125836) has the molecular formula C21H35FN2O2S2 and a molecular weight of 430.66 g/mol. Its IUPAC name is 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
PubChem CID170125836
Molecular FormulaC21H35FN2O2S2
Molecular Weight430.66 g/mol
Exact Mass430.21
IUPAC Name6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
SMILESCCn1c(=S)c(F)cn(CCCCCCOC(=O)C(CC(C)C)C(C)C)c1=S
InChIInChI=1S/C21H35FN2O2S2/c1-6-24-19(27)18(22)14-23(21(24)28)11-9-7-8-10-12-26-20(25)17(16(4)5)13-15(2)3/h14-17H,6-13H2,1-5H3
InChIKeyRQOPIAXSHOJEQE-UHFFFAOYSA-N
XLogP6.33
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl prop-2-enoate
CID 169034461
6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125884
12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125489
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125456
6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125707
6-(3-ethyl-5-fluoro-2,4-dioxopyrimidin-1-yl)hexyl prop-2-enoate
CID 166946378
6-(3-ethyl-5-fluoro-2,6-dioxopyrimidin-1-yl)hexyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170125933
6-(3-methyl-4-oxo-5-pentan-2-yloxy-2-sulfanylidenepyrimidin-1-yl)hexyl 2-methylpropanoate
CID 169034452
heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
heptadecyl (2S)-2-amino-4-methylpentanoate
CID 54540709
dodecyl (2R)-2-amino-4-methylpentanoate;hydrochloride
CID 156902414
tetradecyl (2S)-2-amino-4-methylpentanoate;hydrochloride
CID 154585621

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate (CID 170125836) is 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate is CCn1c(=S)c(F)cn(CCCCCCOC(=O)C(CC(C)C)C(C)C)c1=S.
What is the InChIKey of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
The InChIKey is RQOPIAXSHOJEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN2O2S2/c1-6-24-19(27)18(22)14-23(21(24)28)11-9-7-8-10-12-26-20(25)17(16(4)5)13-15(2)3/h14-17H,6-13H2,1-5H3.
What are the key properties of 6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate?
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate has a molecular weight of 430.66 g/mol, XLogP of 6.33, 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-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).