4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid

C15H13N5O2 — CID 68851073

IUPAC4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1cn(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C15H13N5O2/c1-10-8-20(9-17-10)13-6-7-16-15(19-13)18-12-4-2-11(3-5-12)14(21)22/h2-9H,1H3,(H,21,22)(H,16,18,19)
InChIKeyPRZCXGPDCXGYRI-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.41
Rot. Bonds4

About 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid

4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid (PubChem CID 68851073) has the molecular formula C15H13N5O2 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid
PubChem CID68851073
Molecular FormulaC15H13N5O2
Molecular Weight295.30 g/mol
Exact Mass295.11
IUPAC Name4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid
SMILESCc1cn(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)cn1
InChIInChI=1S/C15H13N5O2/c1-10-8-20(9-17-10)13-6-7-16-15(19-13)18-12-4-2-11(3-5-12)14(21)22/h2-9H,1H3,(H,21,22)(H,16,18,19)
InChIKeyPRZCXGPDCXGYRI-UHFFFAOYSA-N
XLogP2.41
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
4-[(4-methoxypyrimidin-2-yl)amino]benzoic acid
CID 43378936
1-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]pyrrole-3-carboxylic acid
CID 151572944
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306
4-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 68850820
1-[4-[[4-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112888321
methyl 4-[(4-morpholin-4-ylpyrimidin-2-yl)amino]benzoate
CID 112886492
[4-(4-methylimidazol-1-yl)phenyl]carbamic acid
CID 149149751
4-(1,3,5-triazin-2-ylamino)benzoic acid
CID 54070547
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
4-[[4-(2-phenylpyrazol-3-yl)pyrimidin-2-yl]amino]benzoic acid
CID 10291841

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid (CID 68851073) is 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid is Cc1cn(-c2ccnc(Nc3ccc(C(=O)O)cc3)n2)cn1.
What is the InChIKey of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid?
The InChIKey is PRZCXGPDCXGYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O2/c1-10-8-20(9-17-10)13-6-7-16-15(19-13)18-12-4-2-11(3-5-12)14(21)22/h2-9H,1H3,(H,21,22)(H,16,18,19).
What are the key properties of 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid?
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid has a molecular weight of 295.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]benzoic acid is sourced from PubChem (CID 68851073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).