2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide

C23H36ClN5O2S — CID 3479222

IUPAC2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
SMILESCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CCCCC3)n2)CC1C
InChIInChI=1S/C23H36ClN5O2S/c1-3-4-6-11-22(31)29-13-12-28(15-17(29)2)20-14-19(24)26-23(27-20)32-16-21(30)25-18-9-7-5-8-10-18/h14,17-18H,3-13,15-16H2,1-2H3,(H,25,30)
InChIKeyGROQVVKSIFRDGL-UHFFFAOYSA-N
MW482.09 g/mol
LogP4.29
Rot. Bonds9

About 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide

2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide (PubChem CID 3479222) has the molecular formula C23H36ClN5O2S and a molecular weight of 482.09 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
PubChem CID3479222
Molecular FormulaC23H36ClN5O2S
Molecular Weight482.09 g/mol
Exact Mass481.23
IUPAC Name2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
SMILESCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CCCCC3)n2)CC1C
InChIInChI=1S/C23H36ClN5O2S/c1-3-4-6-11-22(31)29-13-12-28(15-17(29)2)20-14-19(24)26-23(27-20)32-16-21(30)25-18-9-7-5-8-10-18/h14,17-18H,3-13,15-16H2,1-2H3,(H,25,30)
InChIKeyGROQVVKSIFRDGL-UHFFFAOYSA-N
XLogP4.29
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.09
LogP ≤ 54.29
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

2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
2-[4-chloro-6-[(3R)-3-methyl-4-propanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 1052844
2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 4591057
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-propylpiperazine-1-carboxamide
CID 7218789
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
(2S)-4-[6-chloro-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-N-ethyl-2-methylpiperazine-1-carboxamide
CID 7347989
2-[4-chloro-6-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 5038228
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 5031625

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide?
The IUPAC name of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide (CID 3479222) is 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide is CCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NC3CCCCC3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide?
The InChIKey is GROQVVKSIFRDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN5O2S/c1-3-4-6-11-22(31)29-13-12-28(15-17(29)2)20-14-19(24)26-23(27-20)32-16-21(30)25-18-9-7-5-8-10-18/h14,17-18H,3-13,15-16H2,1-2H3,(H,25,30).
What are the key properties of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide?
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide has a molecular weight of 482.09 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide is sourced from PubChem (CID 3479222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).