5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

C24H27BrN4O4 — CID 118905982

IUPAC5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCCC1CCc2cccc(Oc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3Br)c2N1
InChIInChI=1S/C24H27BrN4O4/c1-5-15-10-9-14-7-6-8-18(21(14)27-15)33-23-17(25)13-26-24(29-23)28-16-11-19(30-2)22(32-4)20(12-16)31-3/h6-8,11-13,15,27H,5,9-10H2,1-4H3,(H,26,28,29)
InChIKeyWJIUZGPJIKDETD-UHFFFAOYSA-N
MW515.41 g/mol
LogP5.94
Rot. Bonds8

About 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine

5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (PubChem CID 118905982) has the molecular formula C24H27BrN4O4 and a molecular weight of 515.41 g/mol. Its IUPAC name is 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
PubChem CID118905982
Molecular FormulaC24H27BrN4O4
Molecular Weight515.41 g/mol
Exact Mass514.12
IUPAC Name5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
SMILESCCC1CCc2cccc(Oc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3Br)c2N1
InChIInChI=1S/C24H27BrN4O4/c1-5-15-10-9-14-7-6-8-18(21(14)27-15)33-23-17(25)13-26-24(29-23)28-16-11-19(30-2)22(32-4)20(12-16)31-3/h6-8,11-13,15,27H,5,9-10H2,1-4H3,(H,26,28,29)
InChIKeyWJIUZGPJIKDETD-UHFFFAOYSA-N
XLogP5.94
TPSA86.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine (CID 118905982) is 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is CCC1CCc2cccc(Oc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3Br)c2N1.
What is the InChIKey of 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
The InChIKey is WJIUZGPJIKDETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN4O4/c1-5-15-10-9-14-7-6-8-18(21(14)27-15)33-23-17(25)13-26-24(29-23)28-16-11-19(30-2)22(32-4)20(12-16)31-3/h6-8,11-13,15,27H,5,9-10H2,1-4H3,(H,26,28,29).
What are the key properties of 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine?
5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine has a molecular weight of 515.41 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(2-ethyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 118905982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).