4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid

C23H18N4O3 — CID 70027020

IUPAC4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)c(Nc2nccc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C23H18N4O3/c1-24-21(28)17-8-9-18(22(29)30)20(13-17)27-23-25-11-10-19(26-23)16-7-6-14-4-2-3-5-15(14)12-16/h2-13H,1H3,(H,24,28)(H,29,30)(H,25,26,27)
InChIKeyNURSNOCXWCKGMR-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.10
Rot. Bonds5

About 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid

4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 70027020) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid
PubChem CID70027020
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid
SMILESCNC(=O)c1ccc(C(=O)O)c(Nc2nccc(-c3ccc4ccccc4c3)n2)c1
InChIInChI=1S/C23H18N4O3/c1-24-21(28)17-8-9-18(22(29)30)20(13-17)27-23-25-11-10-19(26-23)16-7-6-14-4-2-3-5-15(14)12-16/h2-13H,1H3,(H,24,28)(H,29,30)(H,25,26,27)
InChIKeyNURSNOCXWCKGMR-UHFFFAOYSA-N
XLogP4.10
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid (CID 70027020) is 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid is CNC(=O)c1ccc(C(=O)O)c(Nc2nccc(-c3ccc4ccccc4c3)n2)c1.
What is the InChIKey of 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is NURSNOCXWCKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-24-21(28)17-8-9-18(22(29)30)20(13-17)27-23-25-11-10-19(26-23)16-7-6-14-4-2-3-5-15(14)12-16/h2-13H,1H3,(H,24,28)(H,29,30)(H,25,26,27).
What are the key properties of 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid?
4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 4.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylcarbamoyl)-2-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 70027020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).