6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid

C25H20ClFN4O5 — CID 71728269

IUPAC6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid
SMILESCCn1c(=O)cc(Nc2ccc(Oc3cccc(C(=O)O)n3)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H20ClFN4O5/c1-2-30-23(32)13-21(31(25(30)35)14-15-6-8-16(26)9-7-15)28-17-10-11-20(18(27)12-17)36-22-5-3-4-19(29-22)24(33)34/h3-13,28H,2,14H2,1H3,(H,33,34)
InChIKeyOCOKRRDUQXLQKT-UHFFFAOYSA-N
MW510.91 g/mol
LogP4.50
Rot. Bonds8

About 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid

6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid (PubChem CID 71728269) has the molecular formula C25H20ClFN4O5 and a molecular weight of 510.91 g/mol. Its IUPAC name is 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid
PubChem CID71728269
Molecular FormulaC25H20ClFN4O5
Molecular Weight510.91 g/mol
Exact Mass510.11
IUPAC Name6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid
SMILESCCn1c(=O)cc(Nc2ccc(Oc3cccc(C(=O)O)n3)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C25H20ClFN4O5/c1-2-30-23(32)13-21(31(25(30)35)14-15-6-8-16(26)9-7-15)28-17-10-11-20(18(27)12-17)36-22-5-3-4-19(29-22)24(33)34/h3-13,28H,2,14H2,1H3,(H,33,34)
InChIKeyOCOKRRDUQXLQKT-UHFFFAOYSA-N
XLogP4.50
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid (CID 71728269) is 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid is CCn1c(=O)cc(Nc2ccc(Oc3cccc(C(=O)O)n3)c(F)c2)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid?
The InChIKey is OCOKRRDUQXLQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O5/c1-2-30-23(32)13-21(31(25(30)35)14-15-6-8-16(26)9-7-15)28-17-10-11-20(18(27)12-17)36-22-5-3-4-19(29-22)24(33)34/h3-13,28H,2,14H2,1H3,(H,33,34).
What are the key properties of 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid?
6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid has a molecular weight of 510.91 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxopyrimidin-4-yl]amino]-2-fluorophenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 71728269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).