2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid

C21H20N4O5 — CID 22098975

IUPAC2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O
InChIInChI=1S/C21H20N4O5/c26-18(27)8-6-13-5-7-16(12-17(13)20(29)30)24-19(28)14-3-1-4-15(11-14)25-21-22-9-2-10-23-21/h1,3-8,11-12H,2,9-10H2,(H,24,28)(H,26,27)(H,29,30)(H2,22,23,25)/b8-6+
InChIKeyMSJFRVFQMDZEFH-SOFGYWHQSA-N
MW408.41 g/mol
LogP2.50
Rot. Bonds6

About 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid

2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid (PubChem CID 22098975) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid
PubChem CID22098975
Molecular FormulaC21H20N4O5
Molecular Weight408.41 g/mol
Exact Mass408.14
IUPAC Name2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O
InChIInChI=1S/C21H20N4O5/c26-18(27)8-6-13-5-7-16(12-17(13)20(29)30)24-19(28)14-3-1-4-15(11-14)25-21-22-9-2-10-23-21/h1,3-8,11-12H,2,9-10H2,(H,24,28)(H,26,27)(H,29,30)(H2,22,23,25)/b8-6+
InChIKeyMSJFRVFQMDZEFH-SOFGYWHQSA-N
XLogP2.50
TPSA140.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid (CID 22098975) is 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid is O=C(O)/C=C/c1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O.
What is the InChIKey of 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
The InChIKey is MSJFRVFQMDZEFH-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H20N4O5/c26-18(27)8-6-13-5-7-16(12-17(13)20(29)30)24-19(28)14-3-1-4-15(11-14)25-21-22-9-2-10-23-21/h1,3-8,11-12H,2,9-10H2,(H,24,28)(H,26,27)(H,29,30)(H2,22,23,25)/b8-6+.
What are the key properties of 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid has a molecular weight of 408.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-carboxyethenyl]-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 22098975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).