4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid

C28H19N5O6 — CID 89312135

IUPAC4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
SMILESNc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)c(-n3ccc(=O)[nH]c3=O)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H19N5O6/c29-20-11-9-16(10-12-20)22-23(15-1-5-18(6-2-15)26(35)36)32-25(33-14-13-21(34)30-28(33)39)24(31-22)17-3-7-19(8-4-17)27(37)38/h1-14H,29H2,(H,35,36)(H,37,38)(H,30,34,39)
InChIKeyAJMPEDLVXFYUCS-UHFFFAOYSA-N
MW521.49 g/mol
LogP3.30
Rot. Bonds6

About 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid

4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid (PubChem CID 89312135) has the molecular formula C28H19N5O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
PubChem CID89312135
Molecular FormulaC28H19N5O6
Molecular Weight521.49 g/mol
Exact Mass521.13
IUPAC Name4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
SMILESNc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)c(-n3ccc(=O)[nH]c3=O)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C28H19N5O6/c29-20-11-9-16(10-12-20)22-23(15-1-5-18(6-2-15)26(35)36)32-25(33-14-13-21(34)30-28(33)39)24(31-22)17-3-7-19(8-4-17)27(37)38/h1-14H,29H2,(H,35,36)(H,37,38)(H,30,34,39)
InChIKeyAJMPEDLVXFYUCS-UHFFFAOYSA-N
XLogP3.30
TPSA181.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid (CID 89312135) is 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid is Nc1ccc(-c2nc(-c3ccc(C(=O)O)cc3)c(-n3ccc(=O)[nH]c3=O)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The InChIKey is AJMPEDLVXFYUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5O6/c29-20-11-9-16(10-12-20)22-23(15-1-5-18(6-2-15)26(35)36)32-25(33-14-13-21(34)30-28(33)39)24(31-22)17-3-7-19(8-4-17)27(37)38/h1-14H,29H2,(H,35,36)(H,37,38)(H,30,34,39).
What are the key properties of 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid has a molecular weight of 521.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 89312135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).