2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide

C23H41N3OS2 — CID 19027843

IUPAC2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide
SMILESCCCCCCCC(CCCCCCC)C(=O)Nc1c(SC)nc(C)nc1SC
InChIInChI=1S/C23H41N3OS2/c1-6-8-10-12-14-16-19(17-15-13-11-9-7-2)21(27)26-20-22(28-4)24-18(3)25-23(20)29-5/h19H,6-17H2,1-5H3,(H,26,27)
InChIKeyGAGUACBFEQSIPT-UHFFFAOYSA-N
MW439.74 g/mol
LogP7.50
Rot. Bonds16

About 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide

2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide (PubChem CID 19027843) has the molecular formula C23H41N3OS2 and a molecular weight of 439.74 g/mol. Its IUPAC name is 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide.

Molecular Properties

Compound Name2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide
PubChem CID19027843
Molecular FormulaC23H41N3OS2
Molecular Weight439.74 g/mol
Exact Mass439.27
IUPAC Name2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide
SMILESCCCCCCCC(CCCCCCC)C(=O)Nc1c(SC)nc(C)nc1SC
InChIInChI=1S/C23H41N3OS2/c1-6-8-10-12-14-16-19(17-15-13-11-9-7-2)21(27)26-20-22(28-4)24-18(3)25-23(20)29-5/h19H,6-17H2,1-5H3,(H,26,27)
InChIKeyGAGUACBFEQSIPT-UHFFFAOYSA-N
XLogP7.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.74
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(2R)-2-hexyl-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]decanethioamide
CID 54207684
N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]-2-thiophen-2-yloctanamide
CID 67745725
2-hexyl-N-hydroxyoctanamide
CID 139661264
N-octadecyl-2-octylicosanamide
CID 154636535
2-ethyl-N-[4-(hydroxymethyl)-2,6-dimethylphenyl]heptanamide
CID 168944628
2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
3-pentylnonan-2-one
CID 21290467
2-dodecyl-N-(2-dodecyltetradecanoylamino)oxytetradecanamide
CID 173246682
2-heptyl-N-(6-methoxyisoquinolin-5-yl)nonanamide
CID 19027898
N-(4-ethoxy-6-methylsulfanylpyrimidin-5-yl)-2-hexylsulfanyldecanamide
CID 67710032
3,5-bis(2-hexyldecanoylamino)benzamide
CID 19030364

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide?
The IUPAC name of 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide (CID 19027843) is 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide.
What is the SMILES notation for 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide?
The canonical SMILES for 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide is CCCCCCCC(CCCCCCC)C(=O)Nc1c(SC)nc(C)nc1SC.
What is the InChIKey of 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide?
The InChIKey is GAGUACBFEQSIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3OS2/c1-6-8-10-12-14-16-19(17-15-13-11-9-7-2)21(27)26-20-22(28-4)24-18(3)25-23(20)29-5/h19H,6-17H2,1-5H3,(H,26,27).
What are the key properties of 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide?
2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide has a molecular weight of 439.74 g/mol, XLogP of 7.50, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-N-[2-methyl-4,6-bis(methylsulfanyl)pyrimidin-5-yl]nonanamide is sourced from PubChem (CID 19027843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).