2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C25H28FN3O3 — CID 10238266

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(F)cc2)nc1
InChIInChI=1S/C25H28FN3O3/c1-4-18-15-27-24(28-16-18)29(17-20-5-9-21(26)10-6-20)14-13-19-7-11-22(12-8-19)32-25(2,3)23(30)31/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,30,31)
InChIKeyODHCFKNRGGNYLB-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.67
Rot. Bonds10

About 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 10238266) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID10238266
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(F)cc2)nc1
InChIInChI=1S/C25H28FN3O3/c1-4-18-15-27-24(28-16-18)29(17-20-5-9-21(26)10-6-20)14-13-19-7-11-22(12-8-19)32-25(2,3)23(30)31/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,30,31)
InChIKeyODHCFKNRGGNYLB-UHFFFAOYSA-N
XLogP4.67
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643256
2-[4-[2-[(2-chloro-4-fluorophenyl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643212
2-[4-[2-[(5-ethylpyrimidin-2-yl)-(thiophen-2-ylmethyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643114
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propan-2-yl]phenoxy]-2-methylpropanoic acid
CID 59643321
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-(5-propylpyrimidin-2-yl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643132
2-[2-bromo-4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]ethyl]phenoxy]acetic acid
CID 59643264
2-[4-[2-[[4-(1,1-difluoroethoxy)phenyl]methyl-(5-propan-2-yl-2-pyridinyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 142803223
3-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanal
CID 58970303
2-[4-[2-[[2,4-bis(trifluoromethyl)phenyl]methyl-pyrimidin-2-ylamino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643123
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
CID 24754074
4-[2-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]phenol
CID 59643341
[2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]acetyl] 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]phenoxy]-2-methylpropanoate
CID 91261193

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 10238266) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(F)cc2)nc1.
What is the InChIKey of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is ODHCFKNRGGNYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-4-18-15-27-24(28-16-18)29(17-20-5-9-21(26)10-6-20)14-13-19-7-11-22(12-8-19)32-25(2,3)23(30)31/h5-12,15-16H,4,13-14,17H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 437.52 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-fluorophenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10238266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).