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

C19H18BrN3O2S — CID 15950948

IUPAC2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(Br)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyUFSSHDACKMUIBN-UHFFFAOYSA-N
MW432.34 g/mol
LogP5.21
Rot. Bonds6

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

2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 15950948) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID15950948
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(Br)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyUFSSHDACKMUIBN-UHFFFAOYSA-N
XLogP5.21
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 15950948) is 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(Br)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is UFSSHDACKMUIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 432.34 g/mol, XLogP of 5.21, 6 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-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 15950948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).