4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid

C25H28N4O3 — CID 123174913

IUPAC4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid
SMILESCN1CCN(c2ncc(CCc3ccc(C(=O)O)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C25H28N4O3/c1-28-13-15-29(16-14-28)25-26-17-22(12-9-19-7-10-21(11-8-19)24(30)31)23(27-25)32-18-20-5-3-2-4-6-20/h2-8,10-11,17H,9,12-16,18H2,1H3,(H,30,31)
InChIKeyFDFJHXBENRHGTI-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.29
Rot. Bonds8

About 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid

4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid (PubChem CID 123174913) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid
PubChem CID123174913
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid
SMILESCN1CCN(c2ncc(CCc3ccc(C(=O)O)cc3)c(OCc3ccccc3)n2)CC1
InChIInChI=1S/C25H28N4O3/c1-28-13-15-29(16-14-28)25-26-17-22(12-9-19-7-10-21(11-8-19)24(30)31)23(27-25)32-18-20-5-3-2-4-6-20/h2-8,10-11,17H,9,12-16,18H2,1H3,(H,30,31)
InChIKeyFDFJHXBENRHGTI-UHFFFAOYSA-N
XLogP3.29
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid with MolForge

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Related Compounds

4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzoyl chloride
CID 118515256
3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515033
4-[2-(2-phenylmethoxy-3-pyridinyl)ethyl]benzoic acid
CID 18973964
N-cyclopropyl-3-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 122526772
[3-methyl-4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylphenyl]methanamine
CID 123695044
5-iodo-4-[(4-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 66973750
4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(piperidin-1-ylmethyl)benzamide;4-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-N-(pyrrolidin-1-ylmethyl)benzamide
CID 161448275
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062
4-[4-(benzylamino)-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515023
2-(4-methylpiperazin-1-yl)-N-(4-phenylmethoxyphenyl)pyrimidin-4-amine
CID 112888173
benzoic acid;1,4-dimethylpiperazine
CID 166460840

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid (CID 123174913) is 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid is CN1CCN(c2ncc(CCc3ccc(C(=O)O)cc3)c(OCc3ccccc3)n2)CC1.
What is the InChIKey of 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid?
The InChIKey is FDFJHXBENRHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-28-13-15-29(16-14-28)25-26-17-22(12-9-19-7-10-21(11-8-19)24(30)31)23(27-25)32-18-20-5-3-2-4-6-20/h2-8,10-11,17H,9,12-16,18H2,1H3,(H,30,31).
What are the key properties of 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid?
4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]ethyl]benzoic acid is sourced from PubChem (CID 123174913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).