N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C20H18F3N3O4S — CID 1164861

IUPACN-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C20H18F3N3O4S/c1-28-12-5-6-13(16(10-12)29-2)24-18(27)7-9-31-19-25-14(15-4-3-8-30-15)11-17(26-19)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,27)
InChIKeyOPQGSFHUDARDPW-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.89
Rot. Bonds8

About N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1164861) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1164861
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC NameN-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C20H18F3N3O4S/c1-28-12-5-6-13(16(10-12)29-2)24-18(27)7-9-31-19-25-14(15-4-3-8-30-15)11-17(26-19)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,27)
InChIKeyOPQGSFHUDARDPW-UHFFFAOYSA-N
XLogP4.89
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-fluoro-2-methylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164826
N-(2-ethylphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164857
N-(1,3-dimethylpyrazol-4-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 651896
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 654534
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1-methoxypropan-2-yl)butanamide
CID 3148126
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]propanamide
CID 2219259
N-(4-ethoxyphenyl)-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1152649
N-(3-hydroxyphenyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 5018506
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1152620
4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 2237232
N-(2,4-dimethoxyphenyl)-3-pyridin-2-ylsulfanylpropanamide
CID 23746050
3-[3-(2,4-dimethoxyanilino)-3-oxopropyl]sulfanyl-N-(2,4-dimethoxyphenyl)propanamide
CID 2933269

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1164861) is N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is COc1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is OPQGSFHUDARDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-28-12-5-6-13(16(10-12)29-2)24-18(27)7-9-31-19-25-14(15-4-3-8-30-15)11-17(26-19)20(21,22)23/h3-6,8,10-11H,7,9H2,1-2H3,(H,24,27).
What are the key properties of N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 453.44 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1164861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).