N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine

C19H20BrN3OS — CID 175922417

IUPACN-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
SMILESCCOc1csc(-c2cc(NCCc3ccc(Br)cc3C)ncn2)c1
InChIInChI=1S/C19H20BrN3OS/c1-3-24-16-9-18(25-11-16)17-10-19(23-12-22-17)21-7-6-14-4-5-15(20)8-13(14)2/h4-5,8-12H,3,6-7H2,1-2H3,(H,21,22,23)
InChIKeyJSGMTEXPJIEPDE-UHFFFAOYSA-N
MW418.36 g/mol
LogP5.33
Rot. Bonds7

About N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine

N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine (PubChem CID 175922417) has the molecular formula C19H20BrN3OS and a molecular weight of 418.36 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
PubChem CID175922417
Molecular FormulaC19H20BrN3OS
Molecular Weight418.36 g/mol
Exact Mass417.05
IUPAC NameN-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
SMILESCCOc1csc(-c2cc(NCCc3ccc(Br)cc3C)ncn2)c1
InChIInChI=1S/C19H20BrN3OS/c1-3-24-16-9-18(25-11-16)17-10-19(23-12-22-17)21-7-6-14-4-5-15(20)8-13(14)2/h4-5,8-12H,3,6-7H2,1-2H3,(H,21,22,23)
InChIKeyJSGMTEXPJIEPDE-UHFFFAOYSA-N
XLogP5.33
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-ethoxy-4-fluorophenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922419
N-[2-(2,5-dimethoxyphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 146624200
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
6-(4-ethoxythiophen-2-yl)-N-[2-(1H-indol-6-yl)ethyl]pyrimidin-4-amine
CID 175954499
N-[2-(2,4-dimethylindol-1-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 135333449
N-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175793430
N-[2-(2,4-dimethylphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 133299032
1-[2-[[6-(4-ethoxythiophen-2-yl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-4-methylindole-2-carbonitrile
CID 175760389
5-bromo-N-[2-(2,4-dimethylphenyl)ethyl]pyridin-2-amine
CID 115146816
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
CID 135380225
methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate
CID 135381280

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine (CID 175922417) is N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine is CCOc1csc(-c2cc(NCCc3ccc(Br)cc3C)ncn2)c1.
What is the InChIKey of N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
The InChIKey is JSGMTEXPJIEPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3OS/c1-3-24-16-9-18(25-11-16)17-10-19(23-12-22-17)21-7-6-14-4-5-15(20)8-13(14)2/h4-5,8-12H,3,6-7H2,1-2H3,(H,21,22,23).
What are the key properties of N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine?
N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine has a molecular weight of 418.36 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 175922417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).