2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

C18H22N4O3 — CID 70778540

IUPAC2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CCNC(C)C3)n2)cc1C(=O)O
InChIInChI=1S/C18H22N4O3/c1-3-25-16-5-4-13(10-14(16)17(23)24)15-6-7-20-18(21-15)22-9-8-19-12(2)11-22/h4-7,10,12,19H,3,8-9,11H2,1-2H3,(H,23,24)
InChIKeyLYNMDCZQLJKGEA-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.04
Rot. Bonds5

About 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid

2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid (PubChem CID 70778540) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
PubChem CID70778540
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid
SMILESCCOc1ccc(-c2ccnc(N3CCNC(C)C3)n2)cc1C(=O)O
InChIInChI=1S/C18H22N4O3/c1-3-25-16-5-4-13(10-14(16)17(23)24)15-6-7-20-18(21-15)22-9-8-19-12(2)11-22/h4-7,10,12,19H,3,8-9,11H2,1-2H3,(H,23,24)
InChIKeyLYNMDCZQLJKGEA-UHFFFAOYSA-N
XLogP2.04
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid (CID 70778540) is 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid is CCOc1ccc(-c2ccnc(N3CCNC(C)C3)n2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
The InChIKey is LYNMDCZQLJKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-25-16-5-4-13(10-14(16)17(23)24)15-6-7-20-18(21-15)22-9-8-19-12(2)11-22/h4-7,10,12,19H,3,8-9,11H2,1-2H3,(H,23,24).
What are the key properties of 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid?
2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-[2-(3-methylpiperazin-1-yl)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 70778540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).