2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide

C20H32ClN5O2S — CID 42764008

IUPAC2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCN(c1cc(Cl)nc(SCC(=O)NCCCN2CCOCC2)n1)C1CCCCC1
InChIInChI=1S/C20H32ClN5O2S/c1-25(16-6-3-2-4-7-16)18-14-17(21)23-20(24-18)29-15-19(27)22-8-5-9-26-10-12-28-13-11-26/h14,16H,2-13,15H2,1H3,(H,22,27)
InChIKeyDPXCWDYBUUHQEH-UHFFFAOYSA-N
MW442.03 g/mol
LogP2.83
Rot. Bonds9

About 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide

2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (PubChem CID 42764008) has the molecular formula C20H32ClN5O2S and a molecular weight of 442.03 g/mol. Its IUPAC name is 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
PubChem CID42764008
Molecular FormulaC20H32ClN5O2S
Molecular Weight442.03 g/mol
Exact Mass441.20
IUPAC Name2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
SMILESCN(c1cc(Cl)nc(SCC(=O)NCCCN2CCOCC2)n1)C1CCCCC1
InChIInChI=1S/C20H32ClN5O2S/c1-25(16-6-3-2-4-7-16)18-14-17(21)23-20(24-18)29-15-19(27)22-8-5-9-26-10-12-28-13-11-26/h14,16H,2-13,15H2,1H3,(H,22,27)
InChIKeyDPXCWDYBUUHQEH-UHFFFAOYSA-N
XLogP2.83
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42754109
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 4543620
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5202723
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3339382
2-[4-chloro-6-[3-methyl-4-(3-methylbutanoyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 3892046
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-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 3880119
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42764007
4-[[4-chloro-6-(dimethylamino)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)benzamide
CID 42754446
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 4647650

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide (CID 42764008) is 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is CN(c1cc(Cl)nc(SCC(=O)NCCCN2CCOCC2)n1)C1CCCCC1.
What is the InChIKey of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
The InChIKey is DPXCWDYBUUHQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2S/c1-25(16-6-3-2-4-7-16)18-14-17(21)23-20(24-18)29-15-19(27)22-8-5-9-26-10-12-28-13-11-26/h14,16H,2-13,15H2,1H3,(H,22,27).
What are the key properties of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide?
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide has a molecular weight of 442.03 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 42764008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).