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

C14H10ClF4N3O4 — CID 10905333

IUPACethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H10ClF4N3O4/c1-3-26-12(24)10-6(15)4-7(16)11(20-10)22-9(23)5-8(14(17,18)19)21(2)13(22)25/h4-5H,3H2,1-2H3
InChIKeyVQEGKAJYLXNOSS-UHFFFAOYSA-N
MW395.70 g/mol
LogP1.92
Rot. Bonds3

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

ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate (PubChem CID 10905333) has the molecular formula C14H10ClF4N3O4 and a molecular weight of 395.70 g/mol. Its IUPAC name is ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate
PubChem CID10905333
Molecular FormulaC14H10ClF4N3O4
Molecular Weight395.70 g/mol
Exact Mass395.03
IUPAC Nameethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl
InChIInChI=1S/C14H10ClF4N3O4/c1-3-26-12(24)10-6(15)4-7(16)11(20-10)22-9(23)5-8(14(17,18)19)21(2)13(22)25/h4-5H,3H2,1-2H3
InChIKeyVQEGKAJYLXNOSS-UHFFFAOYSA-N
XLogP1.92
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate (CID 10905333) is ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate is CCOC(=O)c1nc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate?
The InChIKey is VQEGKAJYLXNOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4N3O4/c1-3-26-12(24)10-6(15)4-7(16)11(20-10)22-9(23)5-8(14(17,18)19)21(2)13(22)25/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate?
ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate has a molecular weight of 395.70 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-fluoro-6-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]pyridine-2-carboxylate is sourced from PubChem (CID 10905333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).