3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid

C21H22N4O2 — CID 113193722

IUPAC3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)N(Cc1ccccc1)c1nccc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C21H22N4O2/c1-15(2)25(14-16-7-4-3-5-8-16)21-22-12-11-19(24-21)23-18-10-6-9-17(13-18)20(26)27/h3-13,15H,14H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyCXGUUEBBUODMMZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.33
Rot. Bonds7

About 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid

3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193722) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113193722
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
SMILESCC(C)N(Cc1ccccc1)c1nccc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C21H22N4O2/c1-15(2)25(14-16-7-4-3-5-8-16)21-22-12-11-19(24-21)23-18-10-6-9-17(13-18)20(26)27/h3-13,15H,14H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyCXGUUEBBUODMMZ-UHFFFAOYSA-N
XLogP4.33
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112900117
N-(3-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311663
methyl 3-[[3-[benzyl(propan-2-yl)amino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112959522
methyl 3-[[4-[benzyl(propan-2-yl)amino]pyrimidin-2-yl]amino]benzoate
CID 112900053
2-N-benzyl-4-N-(2-chlorophenyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900090
3-[[2-(3-methylbutylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193723
2-N-benzyl-4-N-(2-phenylethyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112893961
3-[[6-[benzyl(ethyl)amino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193394
3-[[2-[4-(diethylamino)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193758
3-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 90489120
2-[[4-(3-carboxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 91900818
N-[2-[benzyl(ethyl)amino]ethyl]-3-[(2-phenylpyrimidin-4-yl)amino]benzamide
CID 46331386

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid (CID 113193722) is 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid is CC(C)N(Cc1ccccc1)c1nccc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CXGUUEBBUODMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15(2)25(14-16-7-4-3-5-8-16)21-22-12-11-19(24-21)23-18-10-6-9-17(13-18)20(26)27/h3-13,15H,14H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid?
3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).