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

C28H35N3O3 — CID 59643256

IUPAC2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C28H35N3O3/c1-6-21-17-29-27(30-18-21)31(19-23-7-11-24(12-8-23)20(2)3)16-15-22-9-13-25(14-10-22)34-28(4,5)26(32)33/h7-14,17-18,20H,6,15-16,19H2,1-5H3,(H,32,33)
InChIKeyKBKFXPKFJVXXQK-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.65
Rot. Bonds11

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

2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59643256) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID59643256
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(C)C)cc2)nc1
InChIInChI=1S/C28H35N3O3/c1-6-21-17-29-27(30-18-21)31(19-23-7-11-24(12-8-23)20(2)3)16-15-22-9-13-25(14-10-22)34-28(4,5)26(32)33/h7-14,17-18,20H,6,15-16,19H2,1-5H3,(H,32,33)
InChIKeyKBKFXPKFJVXXQK-UHFFFAOYSA-N
XLogP5.65
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59643256) is 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is CCc1cnc(N(CCc2ccc(OC(C)(C)C(=O)O)cc2)Cc2ccc(C(C)C)cc2)nc1.
What is the InChIKey of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is KBKFXPKFJVXXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-6-21-17-29-27(30-18-21)31(19-23-7-11-24(12-8-23)20(2)3)16-15-22-9-13-25(14-10-22)34-28(4,5)26(32)33/h7-14,17-18,20H,6,15-16,19H2,1-5H3,(H,32,33).
What are the key properties of 2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid?
2-[4-[2-[(5-ethylpyrimidin-2-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 461.61 g/mol, XLogP of 5.65, 11 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-propan-2-ylphenyl)methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59643256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).