2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C20H24F3N5OS — CID 3472528

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)n1
InChIInChI=1S/C20H24F3N5OS/c1-13-10-14(2)25-19(24-13)30-12-18(29)26-16-11-15(20(21,22)23)4-5-17(16)28-8-6-27(3)7-9-28/h4-5,10-11H,6-9,12H2,1-3H3,(H,26,29)
InChIKeyGSHAPKWRCBZRKC-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.59
Rot. Bonds5

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 3472528) has the molecular formula C20H24F3N5OS and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID3472528
Molecular FormulaC20H24F3N5OS
Molecular Weight439.51 g/mol
Exact Mass439.17
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)n1
InChIInChI=1S/C20H24F3N5OS/c1-13-10-14(2)25-19(24-13)30-12-18(29)26-16-11-15(20(21,22)23)4-5-17(16)28-8-6-27(3)7-9-28/h4-5,10-11H,6-9,12H2,1-3H3,(H,26,29)
InChIKeyGSHAPKWRCBZRKC-UHFFFAOYSA-N
XLogP3.59
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 3369616
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3987628
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 1009399
2-(1-methyltetrazol-5-yl)sulfanyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 9231136
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 46572917
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 16518761
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 2979744
[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
CID 169357396
2-(1-methylimidazol-2-yl)sulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3540830
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24534808
2-(methylamino)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 119830300

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 3472528) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(C)CC2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is GSHAPKWRCBZRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5OS/c1-13-10-14(2)25-19(24-13)30-12-18(29)26-16-11-15(20(21,22)23)4-5-17(16)28-8-6-27(3)7-9-28/h4-5,10-11H,6-9,12H2,1-3H3,(H,26,29).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 439.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3472528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).