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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-((2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl)amino)phenyl)acetic acid
CID 15951010
4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
2-(4-(2-(5-Bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 15950948
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581120
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042
2-(4-(5-Allyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54585044
2-(4-(5-Ethyl-6-methyl-2-(5-(methylthio)thiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54586994
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propan-2-yl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221042
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221099
2-[4-[[4-(5-Chlorothiophen-2-yl)-6-propyl-1,3,5-triazin-2-yl]amino]phenyl]acetic acid
CID 74221104

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).