(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid

C20H26N4O3 — CID 99936767

IUPAC(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1ncnc(N2CCN(Cc3ccccc3O[C@H](C)C(=O)O)CC2)c1C
InChIInChI=1S/C20H26N4O3/c1-14-15(2)21-13-22-19(14)24-10-8-23(9-11-24)12-17-6-4-5-7-18(17)27-16(3)20(25)26/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyWLXFALBBPSPFPX-MRXNPFEDSA-N
MW370.45 g/mol
LogP2.27
Rot. Bonds6

About (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid

(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 99936767) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
PubChem CID99936767
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1ncnc(N2CCN(Cc3ccccc3O[C@H](C)C(=O)O)CC2)c1C
InChIInChI=1S/C20H26N4O3/c1-14-15(2)21-13-22-19(14)24-10-8-23(9-11-24)12-17-6-4-5-7-18(17)27-16(3)20(25)26/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)/t16-/m1/s1
InChIKeyWLXFALBBPSPFPX-MRXNPFEDSA-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 (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-[2-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid
CID 91797410
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CID 99931808
(2R)-2-[2-[(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)methyl]phenoxy]propanoic acid
CID 97152498
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 118761100
2-[2-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenoxy]propanoic acid
CID 131935846
4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 155976322
(2S)-2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-fluorophenoxy]propanoic acid
CID 11662061
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
CID 119902129
1-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]indole
CID 175814165
5-fluoro-4-[4-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-6-propan-2-ylpyrimidine
CID 166601004
2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-methylquinoxaline
CID 139027361

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid (CID 99936767) is (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid is Cc1ncnc(N2CCN(Cc3ccccc3O[C@H](C)C(=O)O)CC2)c1C.
What is the InChIKey of (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is WLXFALBBPSPFPX-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14-15(2)21-13-22-19(14)24-10-8-23(9-11-24)12-17-6-4-5-7-18(17)27-16(3)20(25)26/h4-7,13,16H,8-12H2,1-3H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid?
(2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-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 (2R)-2-[2-[[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 99936767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).