3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid

C18H21N5O3 — CID 113193379

IUPAC3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCC(=O)N1CCN(c2cc(Nc3cccc(C(=O)O)c3)nc(C)n2)CC1
InChIInChI=1S/C18H21N5O3/c1-12-19-16(21-15-5-3-4-14(10-15)18(25)26)11-17(20-12)23-8-6-22(7-9-23)13(2)24/h3-5,10-11H,6-9H2,1-2H3,(H,25,26)(H,19,20,21)
InChIKeyNUJFDKQXJSVHHH-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.90
Rot. Bonds4

About 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid

3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193379) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193379
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCC(=O)N1CCN(c2cc(Nc3cccc(C(=O)O)c3)nc(C)n2)CC1
InChIInChI=1S/C18H21N5O3/c1-12-19-16(21-15-5-3-4-14(10-15)18(25)26)11-17(20-12)23-8-6-22(7-9-23)13(2)24/h3-5,10-11H,6-9H2,1-2H3,(H,25,26)(H,19,20,21)
InChIKeyNUJFDKQXJSVHHH-UHFFFAOYSA-N
XLogP1.90
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

3-[[2-methyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193417
N-[4-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871276
1-[4-[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871239
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
methyl 3-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]benzoate
CID 112869947
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
3-[[6-(4-ethoxycarbonylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoic acid
CID 113193085
1-[4-[2-methyl-6-(1-phenylethylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112871168
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193379) is 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid is CC(=O)N1CCN(c2cc(Nc3cccc(C(=O)O)c3)nc(C)n2)CC1.
What is the InChIKey of 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is NUJFDKQXJSVHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-19-16(21-15-5-3-4-14(10-15)18(25)26)11-17(20-12)23-8-6-22(7-9-23)13(2)24/h3-5,10-11H,6-9H2,1-2H3,(H,25,26)(H,19,20,21).
What are the key properties of 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 355.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-acetylpiperazin-1-yl)-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).