2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid

C19H17ClF4N2O7 — CID 175532697

IUPAC2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid
SMILESCOCCCC(C)(OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C19H17ClF4N2O7/c1-18(16(29)30,4-3-5-32-2)33-15(28)9-6-12(11(21)7-10(9)20)26-14(27)8-13(19(22,23)24)25-17(26)31/h6-8H,3-5H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyIRUJOZBTHFVKOG-UHFFFAOYSA-N
MW496.80 g/mol
LogP2.76
Rot. Bonds8

About 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid

2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid (PubChem CID 175532697) has the molecular formula C19H17ClF4N2O7 and a molecular weight of 496.80 g/mol. Its IUPAC name is 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid
PubChem CID175532697
Molecular FormulaC19H17ClF4N2O7
Molecular Weight496.80 g/mol
Exact Mass496.07
IUPAC Name2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid
SMILESCOCCCC(C)(OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl)C(=O)O
InChIInChI=1S/C19H17ClF4N2O7/c1-18(16(29)30,4-3-5-32-2)33-15(28)9-6-12(11(21)7-10(9)20)26-14(27)8-13(19(22,23)24)25-17(26)31/h6-8H,3-5H2,1-2H3,(H,25,31)(H,29,30)
InChIKeyIRUJOZBTHFVKOG-UHFFFAOYSA-N
XLogP2.76
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.80
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid?
The IUPAC name of 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid (CID 175532697) is 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid?
The canonical SMILES for 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid is COCCCC(C)(OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid?
The InChIKey is IRUJOZBTHFVKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O7/c1-18(16(29)30,4-3-5-32-2)33-15(28)9-6-12(11(21)7-10(9)20)26-14(27)8-13(19(22,23)24)25-17(26)31/h6-8H,3-5H2,1-2H3,(H,25,31)(H,29,30).
What are the key properties of 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid?
2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid has a molecular weight of 496.80 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorobenzoyl]oxy-5-methoxy-2-methylpentanoic acid is sourced from PubChem (CID 175532697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).