5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide

C19H20BrN5O2S — CID 157437008

IUPAC5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1C(N)=NO
InChIInChI=1S/C19H20BrN5O2S/c1-2-27-15-10-16(28-18(15)19(21)25-26)14-9-17(24-11-23-14)22-8-7-12-3-5-13(20)6-4-12/h3-6,9-11,26H,2,7-8H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyBRFNGVVXHKWDSI-UHFFFAOYSA-N
MW462.37 g/mol
LogP4.12
Rot. Bonds8

About 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide

5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide (PubChem CID 157437008) 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-ethoxy-N'-hydroxythiophene-2-carboximidamide.

Molecular Properties

Compound Name5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
PubChem CID157437008
Molecular FormulaC19H20BrN5O2S
Molecular Weight462.37 g/mol
Exact Mass461.05
IUPAC Name5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
SMILESCCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1C(N)=NO
InChIInChI=1S/C19H20BrN5O2S/c1-2-27-15-10-16(28-18(15)19(21)25-26)14-9-17(24-11-23-14)22-8-7-12-3-5-13(20)6-4-12/h3-6,9-11,26H,2,7-8H2,1H3,(H2,21,25)(H,22,23,24)
InChIKeyBRFNGVVXHKWDSI-UHFFFAOYSA-N
XLogP4.12
TPSA105.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]urea
CID 135380225
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-1,2,4-oxadiazol-5-amine
CID 146624162
3-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-N'-hydroxybenzenecarboximidamide
CID 135380856
3-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophen-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137278904
methyl 2-[5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetate
CID 135381280
3-ethoxy-5-[6-(2-quinolin-8-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 156759085
6-(4-ethoxythiophen-2-yl)-N-[2-(4-fluorophenyl)ethyl]pyrimidin-4-amine
CID 175922408
5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146624158
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088
5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide
CID 174993984
3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 166687855

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide?
The IUPAC name of 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide (CID 157437008) is 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide.
What is the SMILES notation for 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide?
The canonical SMILES for 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide is CCOc1cc(-c2cc(NCCc3ccc(Br)cc3)ncn2)sc1C(N)=NO.
What is the InChIKey of 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide?
The InChIKey is BRFNGVVXHKWDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O2S/c1-2-27-15-10-16(28-18(15)19(21)25-26)14-9-17(24-11-23-14)22-8-7-12-3-5-13(20)6-4-12/h3-6,9-11,26H,2,7-8H2,1H3,(H2,21,25)(H,22,23,24).
What are the key properties of 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide?
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide has a molecular weight of 462.37 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide is sourced from PubChem (CID 157437008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).