2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

C20H20BrN3O2S — CID 54583105

IUPAC2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2cc(Br)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H20BrN3O2S/c1-4-15-11(2)22-20(17-10-16(21)12(3)27-17)24-19(15)23-14-7-5-13(6-8-14)9-18(25)26/h5-8,10H,4,9H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyPPZMBSPWXBMUSV-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.52
Rot. Bonds6

About 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 54583105) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID54583105
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2cc(Br)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C20H20BrN3O2S/c1-4-15-11(2)22-20(17-10-16(21)12(3)27-17)24-19(15)23-14-7-5-13(6-8-14)9-18(25)26/h5-8,10H,4,9H2,1-3H3,(H,25,26)(H,22,23,24)
InChIKeyPPZMBSPWXBMUSV-UHFFFAOYSA-N
XLogP5.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 54583105) is 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2cc(Br)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is PPZMBSPWXBMUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-4-15-11(2)22-20(17-10-16(21)12(3)27-17)24-19(15)23-14-7-5-13(6-8-14)9-18(25)26/h5-8,10H,4,9H2,1-3H3,(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 446.37 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 54583105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).