[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea

C19H20BrN5O2S — CID 135380225

IUPAC[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1NC(N)=O
InChIInChI=1S/C19H20BrN5O2S/c1-2-27-15-10-16(28-18(15)25-19(21)26)14-9-17(24-11-23-14)22-8-7-12-3-5-13(20)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H3,21,25,26)(H,22,23,24)
InChIKeyAEJSHEQIZSWUBA-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.51
Rot. Bonds8

About [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea

[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea (PubChem CID 135380225) has the molecular formula C19H20BrN5O2S and a molecular weight of 462.37 g/mol. Its IUPAC name is [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea.

Molecular Properties

Compound Name[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
PubChem CID135380225
Molecular FormulaC19H20BrN5O2S
Molecular Weight462.37 g/mol
Exact Mass461.05
IUPAC Name[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1NC(N)=O
InChIInChI=1S/C19H20BrN5O2S/c1-2-27-15-10-16(28-18(15)25-19(21)26)14-9-17(24-11-23-14)22-8-7-12-3-5-13(20)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H3,21,25,26)(H,22,23,24)
InChIKeyAEJSHEQIZSWUBA-UHFFFAOYSA-N
XLogP4.51
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278904
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
CID 146624162
[5-[4-[2-(4-bromophenyl)ethylamino]pyrimidin-2-yl]-3-ethoxythiophen-2-yl]carbamic acid
CID 135381005
methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate
CID 135381280
3-[5-[6-[2-(3,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278847
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 156759085
3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 166687855
3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide
CID 135380856
N-[2-(4-bromo-2-methylphenyl)ethyl]-6-(4-ethoxythiophen-2-yl)pyrimidin-4-amine
CID 175922417
3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088

Frequently Asked Questions

What is the IUPAC name of [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea?
The IUPAC name of [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea (CID 135380225) is [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea.
What is the SMILES notation for [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea?
The canonical SMILES for [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea is CCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1NC(N)=O.
What is the InChIKey of [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea?
The InChIKey is AEJSHEQIZSWUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2S/c1-2-27-15-10-16(28-18(15)25-19(21)26)14-9-17(24-11-23-14)22-8-7-12-3-5-13(20)6-4-12/h3-6,9-11H,2,7-8H2,1H3,(H3,21,25,26)(H,22,23,24).
What are the key properties of [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea?
[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea has a molecular weight of 462.37 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea is sourced from PubChem (CID 135380225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).