2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide

C23H32ClN5O2S — CID 4214880

IUPAC2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C23H32ClN5O2S/c1-3-4-5-6-11-25-22(30)17-32-23-26-20(24)16-21(27-23)29-14-12-28(13-15-29)18-7-9-19(31-2)10-8-18/h7-10,16H,3-6,11-15,17H2,1-2H3,(H,25,30)
InChIKeyAHJAILZHJHRRDS-UHFFFAOYSA-N
MW478.06 g/mol
LogP4.25
Rot. Bonds11

About 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide (PubChem CID 4214880) has the molecular formula C23H32ClN5O2S and a molecular weight of 478.06 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
PubChem CID4214880
Molecular FormulaC23H32ClN5O2S
Molecular Weight478.06 g/mol
Exact Mass477.20
IUPAC Name2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide
SMILESCCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(OC)cc3)CC2)n1
InChIInChI=1S/C23H32ClN5O2S/c1-3-4-5-6-11-25-22(30)17-32-23-26-20(24)16-21(27-23)29-14-12-28(13-15-29)18-7-9-19(31-2)10-8-18/h7-10,16H,3-6,11-15,17H2,1-2H3,(H,25,30)
InChIKeyAHJAILZHJHRRDS-UHFFFAOYSA-N
XLogP4.25
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
CID 3269136
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-2-ylmethyl)acetamide
CID 42764661
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N,N-diethylacetamide
CID 5224413
2-[4-chloro-6-[4-(3-methoxybenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3974107
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 5224411
2-[4-chloro-6-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 4310917
2-[4-(4-butanoyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 4270270
2-[4-chloro-6-[4-(cyclopentanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5139987
N-(6-aminohexyl)-2-[4-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3956738
2-(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 42753835
2-[4-(4-acetyl-3-methylpiperazin-1-yl)-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 3969753
1-[4-[6-chloro-2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpyrimidin-4-yl]-2-methylpiperazin-1-yl]hexan-1-one
CID 42761556

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide?
The IUPAC name of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide (CID 4214880) is 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide is CCCCCCNC(=O)CSc1nc(Cl)cc(N2CCN(c3ccc(OC)cc3)CC2)n1.
What is the InChIKey of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide?
The InChIKey is AHJAILZHJHRRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O2S/c1-3-4-5-6-11-25-22(30)17-32-23-26-20(24)16-21(27-23)29-14-12-28(13-15-29)18-7-9-19(31-2)10-8-18/h7-10,16H,3-6,11-15,17H2,1-2H3,(H,25,30).
What are the key properties of 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide?
2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide has a molecular weight of 478.06 g/mol, XLogP of 4.25, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-hexylacetamide is sourced from PubChem (CID 4214880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).