N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide

C23H41N3O2S2 — CID 67710032

IUPACN-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide
SMILESCCCCCCCCC(SCCCCCC)C(=O)Nc1c(OCC)ncnc1SC
InChIInChI=1S/C23H41N3O2S2/c1-5-8-10-12-13-14-16-19(30-17-15-11-9-6-2)21(27)26-20-22(28-7-3)24-18-25-23(20)29-4/h18-19H,5-17H2,1-4H3,(H,26,27)
InChIKeyIUIJTQQSJOIACD-UHFFFAOYSA-N
MW455.73 g/mol
LogP6.97
Rot. Bonds18

About N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide

N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide (PubChem CID 67710032) has the molecular formula C23H41N3O2S2 and a molecular weight of 455.73 g/mol. Its IUPAC name is N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide.

Molecular Properties

Compound NameN-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide
PubChem CID67710032
Molecular FormulaC23H41N3O2S2
Molecular Weight455.73 g/mol
Exact Mass455.26
IUPAC NameN-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide
SMILESCCCCCCCCC(SCCCCCC)C(=O)Nc1c(OCC)ncnc1SC
InChIInChI=1S/C23H41N3O2S2/c1-5-8-10-12-13-14-16-19(30-17-15-11-9-6-2)21(27)26-20-22(28-7-3)24-18-25-23(20)29-4/h18-19H,5-17H2,1-4H3,(H,26,27)
InChIKeyIUIJTQQSJOIACD-UHFFFAOYSA-N
XLogP6.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.73
LogP ≤ 56.97
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

N-[4,6-bis(methylsulfanyl)pyrimidin-5-yl]-2-hexylsulfanyldecanamide
CID 19027774
2-hexylsulfanyl-N-(4-methoxy-6-propan-2-ylsulfanylpyrimidin-5-yl)decanamide
CID 67710039
N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexyldecanethioamide
CID 54409449
2-hexylsulfanyl-N-imidazo[1,2-a]pyridin-3-yldecanamide
CID 14995435
2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide
CID 19027843
2-hexylsulfanyldecanoyl chloride
CID 19027841
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
2-dodecylsulfanylhexanoic acid
CID 89266983
2-hexadecylsulfanylhexanoic acid
CID 58722589
2-[(3-propoxy-2-pyridinyl)sulfanyl]-N-(2,4,6-trimethylphenyl)decanamide
CID 14995405
(2R)-2-hydroxy-N-(6-methyl-4-methylsulfanyl-3-pyridinyl)decanamide
CID 67800421
ethyl 2-(5-fluoroheptylsulfanyl)heptanoate
CID 87340577

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide?
The IUPAC name of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide (CID 67710032) is N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide.
What is the SMILES notation for N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide?
The canonical SMILES for N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide is CCCCCCCCC(SCCCCCC)C(=O)Nc1c(OCC)ncnc1SC.
What is the InChIKey of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide?
The InChIKey is IUIJTQQSJOIACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O2S2/c1-5-8-10-12-13-14-16-19(30-17-15-11-9-6-2)21(27)26-20-22(28-7-3)24-18-25-23(20)29-4/h18-19H,5-17H2,1-4H3,(H,26,27).
What are the key properties of N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide?
N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide has a molecular weight of 455.73 g/mol, XLogP of 6.97, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide is sourced from PubChem (CID 67710032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).