2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid

C20H26N4O3 — CID 91797410

IUPAC2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1cc(C)nc(N2CCN(Cc3ccccc3OC(C)C(=O)O)CC2)n1
InChIInChI=1S/C20H26N4O3/c1-14-12-15(2)22-20(21-14)24-10-8-23(9-11-24)13-17-6-4-5-7-18(17)27-16(3)19(25)26/h4-7,12,16H,8-11,13H2,1-3H3,(H,25,26)
InChIKeyVYONQJJUBNTHQX-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.27
Rot. Bonds6

About 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid

2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 91797410) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID91797410
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1cc(C)nc(N2CCN(Cc3ccccc3OC(C)C(=O)O)CC2)n1
InChIInChI=1S/C20H26N4O3/c1-14-12-15(2)22-20(21-14)24-10-8-23(9-11-24)13-17-6-4-5-7-18(17)27-16(3)19(25)26/h4-7,12,16H,8-11,13H2,1-3H3,(H,25,26)
InChIKeyVYONQJJUBNTHQX-UHFFFAOYSA-N
XLogP2.27
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[2-(thiomorpholin-4-ylmethyl)phenoxy]propanoic acid
CID 99931808
(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
CID 99936767
ethyl 2-(4-benzylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylate
CID 17067460
(2R)-2-[2-[(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)methyl]phenoxy]propanoic acid
CID 97152498
4,6-dimethyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]pyrimidine
CID 12962125
(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid
CID 11662061
2-[2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenoxy]propanoic acid
CID 131935846
2-(2-fluorophenoxy)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]propanamide
CID 122352509
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
(2S)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]propanoic acid
CID 152812921
6-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 107553845
3-[[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methyl]benzoic acid
CID 122029027

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid (CID 91797410) is 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid is Cc1cc(C)nc(N2CCN(Cc3ccccc3OC(C)C(=O)O)CC2)n1.
What is the InChIKey of 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is VYONQJJUBNTHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-12-15(2)22-20(21-14)24-10-8-23(9-11-24)13-17-6-4-5-7-18(17)27-16(3)19(25)26/h4-7,12,16H,8-11,13H2,1-3H3,(H,25,26).
What are the key properties of 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 91797410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).