2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

C26H36ClN5O2S — CID 3998285

IUPAC2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(C)cc3)n2)CC1C
InChIInChI=1S/C26H36ClN5O2S/c1-4-5-6-7-8-9-25(34)32-15-14-31(17-20(32)3)23-16-22(27)29-26(30-23)35-18-24(33)28-21-12-10-19(2)11-13-21/h10-13,16,20H,4-9,14-15,17-18H2,1-3H3,(H,28,33)
InChIKeyCFYWQHQYONQDER-UHFFFAOYSA-N
MW518.13 g/mol
LogP5.57
Rot. Bonds11

About 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide

2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 3998285) has the molecular formula C26H36ClN5O2S and a molecular weight of 518.13 g/mol. Its IUPAC name is 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID3998285
Molecular FormulaC26H36ClN5O2S
Molecular Weight518.13 g/mol
Exact Mass517.23
IUPAC Name2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(C)cc3)n2)CC1C
InChIInChI=1S/C26H36ClN5O2S/c1-4-5-6-7-8-9-25(34)32-15-14-31(17-20(32)3)23-16-22(27)29-26(30-23)35-18-24(33)28-21-12-10-19(2)11-13-21/h10-13,16,20H,4-9,14-15,17-18H2,1-3H3,(H,28,33)
InChIKeyCFYWQHQYONQDER-UHFFFAOYSA-N
XLogP5.57
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.13
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)acetamide
CID 42662786
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4320323
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 3963992
N-butan-2-yl-2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 4591057
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
(2S)-4-[6-chloro-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 93101096
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
N-butyl-4-[6-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 42761619
2-[4-chloro-6-[(3R)-3-methyl-4-pentanoylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 7418112
N-tert-butyl-2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetamide
CID 42761522

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide (CID 3998285) is 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is CCCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)Nc3ccc(C)cc3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is CFYWQHQYONQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClN5O2S/c1-4-5-6-7-8-9-25(34)32-15-14-31(17-20(32)3)23-16-22(27)29-26(30-23)35-18-24(33)28-21-12-10-19(2)11-13-21/h10-13,16,20H,4-9,14-15,17-18H2,1-3H3,(H,28,33).
What are the key properties of 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 518.13 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 3998285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).