3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate

C₃₃H₁₈F₂N₁₀O₁₀ — CID 158260325

About 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate

3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate (PubChem CID 158260325) has the molecular formula C₃₃H₁₈F₂N₁₀O₁₀ and a molecular weight of 752.56 g/mol. Its IUPAC name is 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate.

Molecular Properties

• Compound Name: 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate
• PubChem CID: 158260325
• Molecular Formula: C₃₃H₁₈F₂N₁₀O₁₀
• Molecular Weight: 752.56 g/mol
• Exact Mass: 752.12
• IUPAC Name: 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate
• SMILES: COC(=O)NC1=CC(=O)N(c2cc(Oc3ncccn3)c(C#N)cc2F)C1=O.N#Cc1cc(F)c(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1Oc1ncccn1
• InChI: InChI=1S/C17H10FN5O5.C16H8FN5O5/c1-27-17(26)22-11-6-14(24)23(15(11)25)12-7-13(9(8-19)5-10(12)18)28-16-20-3-2-4-21-16;17-9-4-8(7-18)12(27-15-19-2-1-3-20-15)6-11(9)22-13(23)5-10(14(24)25)21-16(22)26/h2-7H,1H3,(H,22,26);1-6H,(H,21,26)(H,24,25)
• InChIKey: GHUJQKUVPNDGOV-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 285.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?

The IUPAC name of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate (CID 158260325) is 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate.

What is the SMILES notation for 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?

The canonical SMILES for 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate is COC(=O)NC1=CC(=O)N(c2cc(Oc3ncccn3)c(C#N)cc2F)C1=O.N#Cc1cc(F)c(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1Oc1ncccn1.

What is the InChIKey of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?

The InChIKey is GHUJQKUVPNDGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5O5.C16H8FN5O5/c1-27-17(26)22-11-6-14(24)23(15(11)25)12-7-13(9(8-19)5-10(12)18)28-16-20-3-2-4-21-16;17-9-4-8(7-18)12(27-15-19-2-1-3-20-15)6-11(9)22-13(23)5-10(14(24)25)21-16(22)26/h2-7H,1H3,(H,22,26);1-6H,(H,21,26)(H,24,25).

What are the key properties of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?

3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate has a molecular weight of 752.56 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate is sourced from PubChem (CID 158260325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158260325 — identifiers, structure, computed properties (public domain)

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