methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate

C18H17ClF4N4O5S — CID 155591751

IUPACmethyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H17ClF4N4O5S/c1-8(15(30)24-5-4-13(29)32-3)33-16-9(19)6-10(20)14(25-16)27-12(28)7-11(18(21,22)23)26(2)17(27)31/h6-8H,4-5H2,1-3H3,(H,24,30)
InChIKeyJLRPPGJJXZLJBJ-UHFFFAOYSA-N
MW512.87 g/mol
LogP1.90
Rot. Bonds7

About methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate

methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate (PubChem CID 155591751) has the molecular formula C18H17ClF4N4O5S and a molecular weight of 512.87 g/mol. Its IUPAC name is methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate
PubChem CID155591751
Molecular FormulaC18H17ClF4N4O5S
Molecular Weight512.87 g/mol
Exact Mass512.05
IUPAC Namemethyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C18H17ClF4N4O5S/c1-8(15(30)24-5-4-13(29)32-3)33-16-9(19)6-10(20)14(25-16)27-12(28)7-11(18(21,22)23)26(2)17(27)31/h6-8H,4-5H2,1-3H3,(H,24,30)
InChIKeyJLRPPGJJXZLJBJ-UHFFFAOYSA-N
XLogP1.90
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.87
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
The IUPAC name of methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate (CID 155591751) is methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate.
What is the SMILES notation for methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
The canonical SMILES for methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate is COC(=O)CCNC(=O)C(C)Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
The InChIKey is JLRPPGJJXZLJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF4N4O5S/c1-8(15(30)24-5-4-13(29)32-3)33-16-9(19)6-10(20)14(25-16)27-12(28)7-11(18(21,22)23)26(2)17(27)31/h6-8H,4-5H2,1-3H3,(H,24,30).
What are the key properties of methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate?
methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate has a molecular weight of 512.87 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoylamino]propanoate is sourced from PubChem (CID 155591751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).