2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid

C22H25N3O3 — CID 58774922

IUPAC2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2cc(C)c(C)o2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C22H25N3O3/c1-5-17-18(6-2)24-22(19-11-13(3)14(4)28-19)25-21(17)23-16-9-7-15(8-10-16)12-20(26)27/h7-11H,5-6,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyHQMKUGTWMCRVAS-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.85
Rot. Bonds7

About 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58774922) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58774922
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2cc(C)c(C)o2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C22H25N3O3/c1-5-17-18(6-2)24-22(19-11-13(3)14(4)28-19)25-21(17)23-16-9-7-15(8-10-16)12-20(26)27/h7-11H,5-6,12H2,1-4H3,(H,26,27)(H,23,24,25)
InChIKeyHQMKUGTWMCRVAS-UHFFFAOYSA-N
XLogP4.85
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
2-[4-[[5-ethyl-2-(5-iodofuran-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775170
2-[4-[[5,6-diethyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774932
2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775358
2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775584
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 161244031
2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331621
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
ethyl 2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetate
CID 58775466
2-[4-[(5,6-diethyl-2-thiophen-3-ylpyrimidin-4-yl)amino]phenyl]acetamide
CID 58775487
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58774922) is 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1nc(-c2cc(C)c(C)o2)nc(Nc2ccc(CC(=O)O)cc2)c1CC.
What is the InChIKey of 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is HQMKUGTWMCRVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-5-17-18(6-2)24-22(19-11-13(3)14(4)28-19)25-21(17)23-16-9-7-15(8-10-16)12-20(26)27/h7-11H,5-6,12H2,1-4H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 379.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58774922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).