[6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate

C40H30F2N4O10 — CID 52919001

IUPAC[6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate
SMILESCCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3nc(OC(=O)c4cc(OCc5ccccc5)nc(OCc5ccccc5)c4)ccc3F)c2)c1=O
InChIInChI=1S/C40H30F2N4O10/c1-2-52-24-45-21-31(42)37(48)46(40(45)51)36(47)27-14-9-15-28(18-27)38(49)56-35-30(41)16-17-32(44-35)55-39(50)29-19-33(53-22-25-10-5-3-6-11-25)43-34(20-29)54-23-26-12-7-4-8-13-26/h3-21H,2,22-24H2,1H3
InChIKeyPLJCMJQDLXMOAL-UHFFFAOYSA-N
MW764.69 g/mol
LogP5.36
Rot. Bonds14

About [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate

[6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate (PubChem CID 52919001) has the molecular formula C40H30F2N4O10 and a molecular weight of 764.69 g/mol. Its IUPAC name is [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate.

Molecular Properties

Compound Name[6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate
PubChem CID52919001
Molecular FormulaC40H30F2N4O10
Molecular Weight764.69 g/mol
Exact Mass764.19
IUPAC Name[6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate
SMILESCCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3nc(OC(=O)c4cc(OCc5ccccc5)nc(OCc5ccccc5)c4)ccc3F)c2)c1=O
InChIInChI=1S/C40H30F2N4O10/c1-2-52-24-45-21-31(42)37(48)46(40(45)51)36(47)27-14-9-15-28(18-27)38(49)56-35-30(41)16-17-32(44-35)55-39(50)29-19-33(53-22-25-10-5-3-6-11-25)43-34(20-29)54-23-26-12-7-4-8-13-26/h3-21H,2,22-24H2,1H3
InChIKeyPLJCMJQDLXMOAL-UHFFFAOYSA-N
XLogP5.36
TPSA167.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.69
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate?
The IUPAC name of [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate (CID 52919001) is [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate.
What is the SMILES notation for [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate?
The canonical SMILES for [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate is CCOCn1cc(F)c(=O)n(C(=O)c2cccc(C(=O)Oc3nc(OC(=O)c4cc(OCc5ccccc5)nc(OCc5ccccc5)c4)ccc3F)c2)c1=O.
What is the InChIKey of [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate?
The InChIKey is PLJCMJQDLXMOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30F2N4O10/c1-2-52-24-45-21-31(42)37(48)46(40(45)51)36(47)27-14-9-15-28(18-27)38(49)56-35-30(41)16-17-32(44-35)55-39(50)29-19-33(53-22-25-10-5-3-6-11-25)43-34(20-29)54-23-26-12-7-4-8-13-26/h3-21H,2,22-24H2,1H3.
What are the key properties of [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate?
[6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate has a molecular weight of 764.69 g/mol, XLogP of 5.36, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[3-(ethoxymethyl)-5-fluoro-2,6-dioxopyrimidine-1-carbonyl]benzoyl]oxy-5-fluoro-2-pyridinyl] 2,6-bis(phenylmethoxy)pyridine-4-carboxylate is sourced from PubChem (CID 52919001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).