2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate

C26H30N3O3- — CID 18448385

IUPAC2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate
SMILESCCCCN(Cc1ccc(OCC(=O)[O-])c(C)c1)c1ncnc(-c2ccc(C)cc2)c1C
InChIInChI=1S/C26H31N3O3/c1-5-6-13-29(15-21-9-12-23(19(3)14-21)32-16-24(30)31)26-20(4)25(27-17-28-26)22-10-7-18(2)8-11-22/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,30,31)/p-1
InChIKeyKJJUOYZUPWKUFR-UHFFFAOYSA-M
MW432.54 g/mol
LogP4.00
Rot. Bonds10

About 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate

2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate (PubChem CID 18448385) has the molecular formula C26H30N3O3- and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate
PubChem CID18448385
Molecular FormulaC26H30N3O3-
Molecular Weight432.54 g/mol
Exact Mass432.23
IUPAC Name2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate
SMILESCCCCN(Cc1ccc(OCC(=O)[O-])c(C)c1)c1ncnc(-c2ccc(C)cc2)c1C
InChIInChI=1S/C26H31N3O3/c1-5-6-13-29(15-21-9-12-23(19(3)14-21)32-16-24(30)31)26-20(4)25(27-17-28-26)22-10-7-18(2)8-11-22/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,30,31)/p-1
InChIKeyKJJUOYZUPWKUFR-UHFFFAOYSA-M
XLogP4.00
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate?
The IUPAC name of 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate (CID 18448385) is 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate.
What is the SMILES notation for 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate?
The canonical SMILES for 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate is CCCCN(Cc1ccc(OCC(=O)[O-])c(C)c1)c1ncnc(-c2ccc(C)cc2)c1C.
What is the InChIKey of 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate?
The InChIKey is KJJUOYZUPWKUFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N3O3/c1-5-6-13-29(15-21-9-12-23(19(3)14-21)32-16-24(30)31)26-20(4)25(27-17-28-26)22-10-7-18(2)8-11-22/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,30,31)/p-1.
What are the key properties of 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate?
2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate has a molecular weight of 432.54 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butyl-[5-methyl-6-(4-methylphenyl)pyrimidin-4-yl]amino]methyl]-2-methylphenoxy]acetate is sourced from PubChem (CID 18448385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).