2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

C26H32Cl3N5O2S — CID 4039517

IUPAC2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C26H32Cl3N5O2S/c1-17-15-33(11-12-34(17)25(36)19-5-3-2-4-6-19)23-14-22(29)31-26(32-23)37-16-24(35)30-10-9-18-7-8-20(27)13-21(18)28/h7-8,13-14,17,19H,2-6,9-12,15-16H2,1H3,(H,30,35)
InChIKeyZGHXBQPMBRTGGZ-UHFFFAOYSA-N
MW585.00 g/mol
LogP5.51
Rot. Bonds8

About 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide

2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (PubChem CID 4039517) has the molecular formula C26H32Cl3N5O2S and a molecular weight of 585.00 g/mol. Its IUPAC name is 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
PubChem CID4039517
Molecular FormulaC26H32Cl3N5O2S
Molecular Weight585.00 g/mol
Exact Mass583.13
IUPAC Name2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
SMILESCC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CCN1C(=O)C1CCCCC1
InChIInChI=1S/C26H32Cl3N5O2S/c1-17-15-33(11-12-34(17)25(36)19-5-3-2-4-6-19)23-14-22(29)31-26(32-23)37-16-24(35)30-10-9-18-7-8-20(27)13-21(18)28/h7-8,13-14,17,19H,2-6,9-12,15-16H2,1H3,(H,30,35)
InChIKeyZGHXBQPMBRTGGZ-UHFFFAOYSA-N
XLogP5.51
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.00
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42662747
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 3721243
2-[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 3447546
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5183459
2-[4-chloro-6-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5201456
N-benzhydryl-2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanylacetamide
CID 3473087
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 5037082
2-[4-chloro-6-[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 3643869
2-[4-chloro-6-(3-methyl-4-propanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3663612
2-[4-chloro-6-[(3R)-4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-ethoxyacetamide
CID 7416903
2-[4-chloro-6-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 4308670
2-[4-chloro-6-[4-(2-chlorobenzoyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 5038259

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The IUPAC name of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide (CID 4039517) is 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is CC1CN(c2cc(Cl)nc(SCC(=O)NCCc3ccc(Cl)cc3Cl)n2)CCN1C(=O)C1CCCCC1.
What is the InChIKey of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
The InChIKey is ZGHXBQPMBRTGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl3N5O2S/c1-17-15-33(11-12-34(17)25(36)19-5-3-2-4-6-19)23-14-22(29)31-26(32-23)37-16-24(35)30-10-9-18-7-8-20(27)13-21(18)28/h7-8,13-14,17,19H,2-6,9-12,15-16H2,1H3,(H,30,35).
What are the key properties of 2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide?
2-[4-chloro-6-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide has a molecular weight of 585.00 g/mol, XLogP of 5.51, 8 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-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]acetamide is sourced from PubChem (CID 4039517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).