2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid

C24H24N4O3 — CID 123766081

IUPAC2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
SMILESCc1nc(NC(C)c2cccc(OCC(=O)O)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIInChI=1S/C24H24N4O3/c1-15(18-5-4-6-20(11-18)31-14-24(29)30)25-23-13-21(26-16(2)27-23)19-8-7-17-9-10-28(3)22(17)12-19/h4-13,15H,14H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyLVEUVIDQZAYYJV-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.58
Rot. Bonds7

About 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid

2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid (PubChem CID 123766081) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
PubChem CID123766081
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
SMILESCc1nc(NC(C)c2cccc(OCC(=O)O)c2)cc(-c2ccc3ccn(C)c3c2)n1
InChIInChI=1S/C24H24N4O3/c1-15(18-5-4-6-20(11-18)31-14-24(29)30)25-23-13-21(26-16(2)27-23)19-8-7-17-9-10-28(3)22(17)12-19/h4-13,15H,14H2,1-3H3,(H,29,30)(H,25,26,27)
InChIKeyLVEUVIDQZAYYJV-UHFFFAOYSA-N
XLogP4.58
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetonitrile
CID 70977064
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenyl]-2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid
CID 175362575
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-methylacetamide
CID 70978788
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N,N-dimethylacetamide
CID 70977962
2-[3-[1-[[2-methyl-6-(1-prop-2-enylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]-1-(4-pyridin-2-ylpiperidin-1-yl)ethanone
CID 156789446
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-N-cyclopropylacetamide
CID 70978154
2-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-(2-methylaziridin-1-yl)ethanone
CID 89155993
6-(3-methoxy-4-methylphenyl)-2-methyl-N-[1-[3-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethyl]pyrimidin-4-amine
CID 70977939
6-(4-fluorophenyl)-N-[1-(3-methoxyphenyl)ethyl]-2-methylpyrimidin-4-amine
CID 78076645
1-[3-[1-[[6-(1,3-benzothiazol-6-yl)-2-methylpyrimidin-4-yl]amino]ethyl]phenoxy]-1-fluoropropan-2-ol
CID 146486578
N-[1-(3-methoxyphenyl)ethyl]-2-methyl-6-pyridin-4-ylpyrimidin-4-amine
CID 123808204
6-(1H-indol-6-yl)-2-methyl-N-[1-[3-(piperidin-4-ylmethoxy)phenyl]ethyl]pyrimidin-4-amine
CID 175181050

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid (CID 123766081) is 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid is Cc1nc(NC(C)c2cccc(OCC(=O)O)c2)cc(-c2ccc3ccn(C)c3c2)n1.
What is the InChIKey of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid?
The InChIKey is LVEUVIDQZAYYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-15(18-5-4-6-20(11-18)31-14-24(29)30)25-23-13-21(26-16(2)27-23)19-8-7-17-9-10-28(3)22(17)12-19/h4-13,15H,14H2,1-3H3,(H,29,30)(H,25,26,27).
What are the key properties of 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid?
2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid has a molecular weight of 416.48 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[2-methyl-6-(1-methylindol-6-yl)pyrimidin-4-yl]amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 123766081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).