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

C16H14ClF4N3O4S — CID 155591749

IUPACethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H14ClF4N3O4S/c1-4-28-14(26)7(2)29-13-8(17)5-9(18)12(22-13)24-11(25)6-10(16(19,20)21)23(3)15(24)27/h5-7H,4H2,1-3H3
InChIKeyXEDQPQAYJXFUIC-UHFFFAOYSA-N
MW455.82 g/mol
LogP2.79
Rot. Bonds5

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

ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate (PubChem CID 155591749) has the molecular formula C16H14ClF4N3O4S and a molecular weight of 455.82 g/mol. Its IUPAC name is ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate
PubChem CID155591749
Molecular FormulaC16H14ClF4N3O4S
Molecular Weight455.82 g/mol
Exact Mass455.03
IUPAC Nameethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C16H14ClF4N3O4S/c1-4-28-14(26)7(2)29-13-8(17)5-9(18)12(22-13)24-11(25)6-10(16(19,20)21)23(3)15(24)27/h5-7H,4H2,1-3H3
InChIKeyXEDQPQAYJXFUIC-UHFFFAOYSA-N
XLogP2.79
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.82
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate (CID 155591749) is ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate?
The InChIKey is XEDQPQAYJXFUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF4N3O4S/c1-4-28-14(26)7(2)29-13-8(17)5-9(18)12(22-13)24-11(25)6-10(16(19,20)21)23(3)15(24)27/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate?
ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate has a molecular weight of 455.82 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-2-pyridinyl]sulfanyl]propanoate is sourced from PubChem (CID 155591749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).