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

C17H27ClN4O2S — CID 4543620

IUPAC2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(Cl)cc(N(C)C2CCCCC2)n1
InChIInChI=1S/C17H27ClN4O2S/c1-22(13-7-4-3-5-8-13)15-11-14(18)20-17(21-15)25-12-16(23)19-9-6-10-24-2/h11,13H,3-10,12H2,1-2H3,(H,19,23)
InChIKeyMPKDEPGNIZVSLI-UHFFFAOYSA-N
MW386.95 g/mol
LogP3.14
Rot. Bonds9

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

2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (PubChem CID 4543620) has the molecular formula C17H27ClN4O2S and a molecular weight of 386.95 g/mol. Its IUPAC name is 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
PubChem CID4543620
Molecular FormulaC17H27ClN4O2S
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Name2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CSc1nc(Cl)cc(N(C)C2CCCCC2)n1
InChIInChI=1S/C17H27ClN4O2S/c1-22(13-7-4-3-5-8-13)15-11-14(18)20-17(21-15)25-12-16(23)19-9-6-10-24-2/h11,13H,3-10,12H2,1-2H3,(H,19,23)
InChIKeyMPKDEPGNIZVSLI-UHFFFAOYSA-N
XLogP3.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42764008
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 42764015
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42754109
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 42764007
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 5205668
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 3880119
4-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 3409772
2-[4-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-6-chloropyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 7249190
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]ethanone
CID 4647650
2-[4-chloro-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 5023052
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(4-phenylbutan-2-yl)acetamide
CID 42754113
3-[[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)benzamide
CID 5033147

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide (CID 4543620) is 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CSc1nc(Cl)cc(N(C)C2CCCCC2)n1.
What is the InChIKey of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
The InChIKey is MPKDEPGNIZVSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2S/c1-22(13-7-4-3-5-8-13)15-11-14(18)20-17(21-15)25-12-16(23)19-9-6-10-24-2/h11,13H,3-10,12H2,1-2H3,(H,19,23).
What are the key properties of 2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide?
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide has a molecular weight of 386.95 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxypropyl)acetamide is sourced from PubChem (CID 4543620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).