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

C29H21N5O6 — CID 118592044

IUPAC4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
SMILESCc1cn(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(N)cc3)nc2-c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H21N5O6/c1-15-14-34(29(40)33-26(15)35)25-24(18-4-8-20(9-5-18)28(38)39)31-22(17-10-12-21(30)13-11-17)23(32-25)16-2-6-19(7-3-16)27(36)37/h2-14H,30H2,1H3,(H,36,37)(H,38,39)(H,33,35,40)
InChIKeySNQHJEDTJMXQQX-UHFFFAOYSA-N
MW535.52 g/mol
LogP3.60
Rot. Bonds6

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

4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid (PubChem CID 118592044) has the molecular formula C29H21N5O6 and a molecular weight of 535.52 g/mol. Its IUPAC name is 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
PubChem CID118592044
Molecular FormulaC29H21N5O6
Molecular Weight535.52 g/mol
Exact Mass535.15
IUPAC Name4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid
SMILESCc1cn(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(N)cc3)nc2-c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C29H21N5O6/c1-15-14-34(29(40)33-26(15)35)25-24(18-4-8-20(9-5-18)28(38)39)31-22(17-10-12-21(30)13-11-17)23(32-25)16-2-6-19(7-3-16)27(36)37/h2-14H,30H2,1H3,(H,36,37)(H,38,39)(H,33,35,40)
InChIKeySNQHJEDTJMXQQX-UHFFFAOYSA-N
XLogP3.60
TPSA181.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 53.60
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-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid (CID 118592044) is 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid is Cc1cn(-c2nc(-c3ccc(C(=O)O)cc3)c(-c3ccc(N)cc3)nc2-c2ccc(C(=O)O)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
The InChIKey is SNQHJEDTJMXQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O6/c1-15-14-34(29(40)33-26(15)35)25-24(18-4-8-20(9-5-18)28(38)39)31-22(17-10-12-21(30)13-11-17)23(32-25)16-2-6-19(7-3-16)27(36)37/h2-14H,30H2,1H3,(H,36,37)(H,38,39)(H,33,35,40).
What are the key properties of 4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid?
4-[3-(4-aminophenyl)-5-(4-carboxyphenyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid has a molecular weight of 535.52 g/mol, XLogP of 3.60, 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-(5-methyl-2,4-dioxopyrimidin-1-yl)pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 118592044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).