N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide

C22H20F3N3OS — CID 50840630

IUPACN-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1cc(SCC(=O)Nc2c(C)cccc2C)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H20F3N3OS/c1-13-5-4-6-14(2)20(13)27-18(29)12-30-19-11-15(3)26-21(28-19)16-7-9-17(10-8-16)22(23,24)25/h4-11H,12H2,1-3H3,(H,27,29)
InChIKeyLGOIGEXBTZJDHY-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.82
Rot. Bonds5

About N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide

N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide (PubChem CID 50840630) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide
PubChem CID50840630
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC NameN-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide
SMILESCc1cc(SCC(=O)Nc2c(C)cccc2C)nc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H20F3N3OS/c1-13-5-4-6-14(2)20(13)27-18(29)12-30-19-11-15(3)26-21(28-19)16-7-9-17(10-8-16)22(23,24)25/h4-11H,12H2,1-3H3,(H,27,29)
InChIKeyLGOIGEXBTZJDHY-UHFFFAOYSA-N
XLogP5.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365031
N-(3-bromophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365163
N-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365090
N-(2-chlorophenyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365122
2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 51365063
N-(3-bromophenyl)-2-[2-(3-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365089
N-(2-chloro-3-pyridinyl)-2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365202
N-cyclohexyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51364986
N-cyclopentyl-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]sulfanylacetamide
CID 51365001
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045
2-[2-(3,4-dimethoxyphenyl)-6-methylpyrimidin-4-yl]sulfanylacetohydrazide
CID 100590819
N-(2-methyl-6-propan-2-ylphenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
CID 7484907

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide (CID 50840630) is N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide is Cc1cc(SCC(=O)Nc2c(C)cccc2C)nc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide?
The InChIKey is LGOIGEXBTZJDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c1-13-5-4-6-14(2)20(13)27-18(29)12-30-19-11-15(3)26-21(28-19)16-7-9-17(10-8-16)22(23,24)25/h4-11H,12H2,1-3H3,(H,27,29).
What are the key properties of N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide has a molecular weight of 431.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]sulfanylacetamide is sourced from PubChem (CID 50840630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).