[5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate

C26H18ClFN4O10 — CID 52918886

IUPAC[5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
SMILESCCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3cc(OC(=O)c4cc(O)[nH]c(=O)c4)c(Cl)cn3)c2)c1=O
InChIInChI=1S/C26H18ClFN4O10/c1-2-40-12-31-11-17(28)23(36)32(26(31)39)22(35)13-4-3-5-14(6-13)24(37)42-21-9-18(16(27)10-29-21)41-25(38)15-7-19(33)30-20(34)8-15/h3-11H,2,12H2,1H3,(H2,30,33,34)
InChIKeySRYXENWWHVWARL-UHFFFAOYSA-N
MW600.90 g/mol
LogP1.71
Rot. Bonds8

About [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate

[5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate (PubChem CID 52918886) has the molecular formula C26H18ClFN4O10 and a molecular weight of 600.90 g/mol. Its IUPAC name is [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Name[5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
PubChem CID52918886
Molecular FormulaC26H18ClFN4O10
Molecular Weight600.90 g/mol
Exact Mass600.07
IUPAC Name[5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate
SMILESCCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3cc(OC(=O)c4cc(O)[nH]c(=O)c4)c(Cl)cn3)c2)c1=O
InChIInChI=1S/C26H18ClFN4O10/c1-2-40-12-31-11-17(28)23(36)32(26(31)39)22(35)13-4-3-5-14(6-13)24(37)42-21-9-18(16(27)10-29-21)41-25(38)15-7-19(33)30-20(34)8-15/h3-11H,2,12H2,1H3,(H2,30,33,34)
InChIKeySRYXENWWHVWARL-UHFFFAOYSA-N
XLogP1.71
TPSA188.88 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.90
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate?
The IUPAC name of [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate (CID 52918886) is [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate.
What is the SMILES notation for [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate?
The canonical SMILES for [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate is CCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3cc(OC(=O)c4cc(O)[nH]c(=O)c4)c(Cl)cn3)c2)c1=O.
What is the InChIKey of [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate?
The InChIKey is SRYXENWWHVWARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O10/c1-2-40-12-31-11-17(28)23(36)32(26(31)39)22(35)13-4-3-5-14(6-13)24(37)42-21-9-18(16(27)10-29-21)41-25(38)15-7-19(33)30-20(34)8-15/h3-11H,2,12H2,1H3,(H2,30,33,34).
What are the key properties of [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate?
[5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate has a molecular weight of 600.90 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-4-pyridinyl] 2-hydroxy-6-oxo-1H-pyridine-4-carboxylate is sourced from PubChem (CID 52918886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).