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

C24H31ClFN5O2S — CID 5031625

IUPAC2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCc3ccc(F)cc3)n2)CC1C
InChIInChI=1S/C24H31ClFN5O2S/c1-3-4-5-6-23(33)31-12-11-30(15-17(31)2)21-13-20(25)28-24(29-21)34-16-22(32)27-14-18-7-9-19(26)10-8-18/h7-10,13,17H,3-6,11-12,14-16H2,1-2H3,(H,27,32)
InChIKeyGESBJTRTENFZHM-UHFFFAOYSA-N
MW508.06 g/mol
LogP4.30
Rot. Bonds10

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

2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 5031625) has the molecular formula C24H31ClFN5O2S and a molecular weight of 508.06 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID5031625
Molecular FormulaC24H31ClFN5O2S
Molecular Weight508.06 g/mol
Exact Mass507.19
IUPAC Name2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCc3ccc(F)cc3)n2)CC1C
InChIInChI=1S/C24H31ClFN5O2S/c1-3-4-5-6-23(33)31-12-11-30(15-17(31)2)21-13-20(25)28-24(29-21)34-16-22(32)27-14-18-7-9-19(26)10-8-18/h7-10,13,17H,3-6,11-12,14-16H2,1-2H3,(H,27,32)
InChIKeyGESBJTRTENFZHM-UHFFFAOYSA-N
XLogP4.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.06
LogP ≤ 54.30
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-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-(4-benzoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide
CID 3390586
2-[4-chloro-6-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4285305
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-(3-methyl-4-octanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 3998285
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-cyclohexylacetamide
CID 3479222
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-[(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
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-butylacetamide
CID 7337524

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide (CID 5031625) is 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide is CCCCCC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)NCc3ccc(F)cc3)n2)CC1C.
What is the InChIKey of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is GESBJTRTENFZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN5O2S/c1-3-4-5-6-23(33)31-12-11-30(15-17(31)2)21-13-20(25)28-24(29-21)34-16-22(32)27-14-18-7-9-19(26)10-8-18/h7-10,13,17H,3-6,11-12,14-16H2,1-2H3,(H,27,32).
What are the key properties of 2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide?
2-[4-chloro-6-(4-hexanoyl-3-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 508.06 g/mol, XLogP of 4.30, 10 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 5031625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).