3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid

C19H24N4O3 — CID 122029027

IUPAC3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
SMILESCCOc1cc(C)nc(N2CCN(Cc3cccc(C(=O)O)c3)CC2)n1
InChIInChI=1S/C19H24N4O3/c1-3-26-17-11-14(2)20-19(21-17)23-9-7-22(8-10-23)13-15-5-4-6-16(12-15)18(24)25/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,24,25)
InChIKeyGNCKISHBKLBEGK-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.20
Rot. Bonds6

About 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid

3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122029027) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122029027
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
SMILESCCOc1cc(C)nc(N2CCN(Cc3cccc(C(=O)O)c3)CC2)n1
InChIInChI=1S/C19H24N4O3/c1-3-26-17-11-14(2)20-19(21-17)23-9-7-22(8-10-23)13-15-5-4-6-16(12-15)18(24)25/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,24,25)
InChIKeyGNCKISHBKLBEGK-UHFFFAOYSA-N
XLogP2.20
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

3-[[4-(4-ethoxypyrimidin-2-yl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122029405
2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 86895331
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 17067460
3-[[4-(2-ethoxy-2-oxoethyl)piperidin-1-yl]methyl]benzoic acid
CID 122028667
4-ethoxy-2-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]-6-methylpyrimidine
CID 86816156
4-acetyl-2-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 133457720
8-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]-5-fluoroquinoline
CID 86895318
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 86905482
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid (CID 122029027) is 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid is CCOc1cc(C)nc(N2CCN(Cc3cccc(C(=O)O)c3)CC2)n1.
What is the InChIKey of 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is GNCKISHBKLBEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-26-17-11-14(2)20-19(21-17)23-9-7-22(8-10-23)13-15-5-4-6-16(12-15)18(24)25/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,24,25).
What are the key properties of 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid?
3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 356.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122029027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).