4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid

C30H25N5O6 — CID 139372460

IUPAC4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
SMILESC=C/C(=C\C=C(/C)c1nc(-n2cc(C)c(=O)[nH]c2=O)c(-c2ccc(C(=O)O)cc2)nc1-c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C30H25N5O6/c1-4-18(28(37)38)6-5-16(2)23-24(19-11-13-22(31)14-12-19)32-25(20-7-9-21(10-8-20)29(39)40)26(33-23)35-15-17(3)27(36)34-30(35)41/h4-15H,1,31H2,2-3H3,(H,37,38)(H,39,40)(H,34,36,41)/b16-5+,18-6+
InChIKeyKCXYYODJPLSXNE-ZNYRDBRMSA-N
MW551.56 g/mol
LogP3.84
Rot. Bonds8

About 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid

4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid (PubChem CID 139372460) has the molecular formula C30H25N5O6 and a molecular weight of 551.56 g/mol. Its IUPAC name is 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
PubChem CID139372460
Molecular FormulaC30H25N5O6
Molecular Weight551.56 g/mol
Exact Mass551.18
IUPAC Name4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
SMILESC=C/C(=C\C=C(/C)c1nc(-n2cc(C)c(=O)[nH]c2=O)c(-c2ccc(C(=O)O)cc2)nc1-c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C30H25N5O6/c1-4-18(28(37)38)6-5-16(2)23-24(19-11-13-22(31)14-12-19)32-25(20-7-9-21(10-8-20)29(39)40)26(33-23)35-15-17(3)27(36)34-30(35)41/h4-15H,1,31H2,2-3H3,(H,37,38)(H,39,40)(H,34,36,41)/b16-5+,18-6+
InChIKeyKCXYYODJPLSXNE-ZNYRDBRMSA-N
XLogP3.84
TPSA181.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.56
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid (CID 139372460) is 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid is C=C/C(=C\C=C(/C)c1nc(-n2cc(C)c(=O)[nH]c2=O)c(-c2ccc(C(=O)O)cc2)nc1-c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The InChIKey is KCXYYODJPLSXNE-ZNYRDBRMSA-N. The full InChI is InChI=1S/C30H25N5O6/c1-4-18(28(37)38)6-5-16(2)23-24(19-11-13-22(31)14-12-19)32-25(20-7-9-21(10-8-20)29(39)40)26(33-23)35-15-17(3)27(36)34-30(35)41/h4-15H,1,31H2,2-3H3,(H,37,38)(H,39,40)(H,34,36,41)/b16-5+,18-6+.
What are the key properties of 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid has a molecular weight of 551.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminophenyl)-5-[(2E,4E)-5-carboxyhepta-2,4,6-trien-2-yl]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 139372460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).