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

C20H20BrN3O2S — CID 15950951

IUPAC2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(Br)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C20H20BrN3O2S/c1-3-14-15(4-2)23-20(16-9-10-17(21)27-16)24-19(14)22-13-7-5-12(6-8-13)11-18(25)26/h5-10H,3-4,11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyDBGMGCCWKGMVKJ-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.46
Rot. Bonds7

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

2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 15950951) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID15950951
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(Br)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C20H20BrN3O2S/c1-3-14-15(4-2)23-20(16-9-10-17(21)27-16)24-19(14)22-13-7-5-12(6-8-13)11-18(25)26/h5-10H,3-4,11H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyDBGMGCCWKGMVKJ-UHFFFAOYSA-N
XLogP5.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331621
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-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774922
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327
4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
CID 143331820

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 15950951) is 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1nc(-c2ccc(Br)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC.
What is the InChIKey of 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is DBGMGCCWKGMVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-3-14-15(4-2)23-20(16-9-10-17(21)27-16)24-19(14)22-13-7-5-12(6-8-13)11-18(25)26/h5-10H,3-4,11H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 446.37 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 15950951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).