(Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

C22H12F6N2O6 — CID 134815790

IUPAC(Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H12F6N2O6/c23-21(24,25)11-1-5-13(6-2-11)29-10-15(16(31)9-17(32)19(34)35)18(33)30(20(29)36)14-7-3-12(4-8-14)22(26,27)28/h1-10,31H,(H,34,35)/b16-9-
InChIKeyGMGRNQONXABAMG-SXGWCWSVSA-N
MW514.33 g/mol
LogP3.58
Rot. Bonds5

About (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 134815790) has the molecular formula C22H12F6N2O6 and a molecular weight of 514.33 g/mol. Its IUPAC name is (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID134815790
Molecular FormulaC22H12F6N2O6
Molecular Weight514.33 g/mol
Exact Mass514.06
IUPAC Name(Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C22H12F6N2O6/c23-21(24,25)11-1-5-13(6-2-11)29-10-15(16(31)9-17(32)19(34)35)18(33)30(20(29)36)14-7-3-12(4-8-14)22(26,27)28/h1-10,31H,(H,34,35)/b16-9-
InChIKeyGMGRNQONXABAMG-SXGWCWSVSA-N
XLogP3.58
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 134815790) is (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)n(-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is GMGRNQONXABAMG-SXGWCWSVSA-N. The full InChI is InChI=1S/C22H12F6N2O6/c23-21(24,25)11-1-5-13(6-2-11)29-10-15(16(31)9-17(32)19(34)35)18(33)30(20(29)36)14-7-3-12(4-8-14)22(26,27)28/h1-10,31H,(H,34,35)/b16-9-.
What are the key properties of (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 514.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2,4-dioxo-1,3-bis[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 134815790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).