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

C21H22N4O5 — CID 21191441

IUPAC2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid
SMILESO=C(O)CCc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O
InChIInChI=1S/C21H22N4O5/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/h1,3-5,7,11-12H,2,6,8-10H2,(H,24,28)(H,26,27)(H,29,30)(H2,22,23,25)
InChIKeyGPNNVIVBATZBGX-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.42
Rot. Bonds7

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

2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid (PubChem CID 21191441) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid
PubChem CID21191441
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid
SMILESO=C(O)CCc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O
InChIInChI=1S/C21H22N4O5/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/h1,3-5,7,11-12H,2,6,8-10H2,(H,24,28)(H,26,27)(H,29,30)(H2,22,23,25)
InChIKeyGPNNVIVBATZBGX-UHFFFAOYSA-N
XLogP2.42
TPSA140.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid (CID 21191441) is 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid is O=C(O)CCc1ccc(NC(=O)c2cccc(NC3=NCCCN3)c2)cc1C(=O)O.
What is the InChIKey of 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
The InChIKey is GPNNVIVBATZBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/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/h1,3-5,7,11-12H,2,6,8-10H2,(H,24,28)(H,26,27)(H,29,30)(H2,22,23,25).
What are the key properties of 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid?
2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid has a molecular weight of 410.43 g/mol, XLogP of 2.42, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethyl)-5-[[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 21191441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).