5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

C19H17ClN4O5S — CID 146624158

IUPAC5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc(Cl)cc3[N+](=O)[O-])ncn2)sc1C(=O)O
InChIInChI=1S/C19H17ClN4O5S/c1-2-29-15-9-16(30-18(15)19(25)26)13-8-17(23-10-22-13)21-6-5-11-3-4-12(20)7-14(11)24(27)28/h3-4,7-10H,2,5-6H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyXPUUZZNEHUPCFL-UHFFFAOYSA-N
MW448.89 g/mol
LogP4.52
Rot. Bonds9

About 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid

5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (PubChem CID 146624158) has the molecular formula C19H17ClN4O5S and a molecular weight of 448.89 g/mol. Its IUPAC name is 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
PubChem CID146624158
Molecular FormulaC19H17ClN4O5S
Molecular Weight448.89 g/mol
Exact Mass448.06
IUPAC Name5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc(Cl)cc3[N+](=O)[O-])ncn2)sc1C(=O)O
InChIInChI=1S/C19H17ClN4O5S/c1-2-29-15-9-16(30-18(15)19(25)26)13-8-17(23-10-22-13)21-6-5-11-3-4-12(20)7-14(11)24(27)28/h3-4,7-10H,2,5-6H2,1H3,(H,25,26)(H,21,22,23)
InChIKeyXPUUZZNEHUPCFL-UHFFFAOYSA-N
XLogP4.52
TPSA127.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.89
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-5-[6-[2-(5-ethoxy-1,3-benzodioxol-4-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473088
5-[6-[2-(2-cyano-8-fluoro-5-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 135380749
5-[6-[2-(2,3-dimethylnaphthalen-1-yl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid
CID 146467092
3-ethoxy-5-[6-(2-indol-1-ylethylamino)pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 166687855
3-ethoxy-5-[6-[2-(6-methoxyquinolin-5-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
CID 142473100
5-[6-[2-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N'-hydroxythiophene-2-carboximidamide
CID 157437008
3-[(4-chloro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63336541
2-[3-ethoxy-5-[6-[2-(2-methoxynaphthalen-1-yl)ethylamino]pyrimidin-4-yl]thiophen-2-yl]acetic acid
CID 135380472
6-(5-chloro-2-nitrophenoxy)-N-ethylpyrimidin-4-amine
CID 80872389
N-butyl-2-(4-chloro-2-nitrophenoxy)acetamide
CID 7979841
4-[6-[2-[2-ethoxy-4-(trifluoromethyl)phenyl]ethylamino]pyrimidin-4-yl]-2-methylsulfanylbenzoic acid
CID 135381067
N-(4-chloro-2-nitrophenyl)-4-ethoxythiophene-3-carboxamide
CID 12680135

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The IUPAC name of 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid (CID 146624158) is 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid.
What is the SMILES notation for 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The canonical SMILES for 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3ccc(Cl)cc3[N+](=O)[O-])ncn2)sc1C(=O)O.
What is the InChIKey of 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
The InChIKey is XPUUZZNEHUPCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5S/c1-2-29-15-9-16(30-18(15)19(25)26)13-8-17(23-10-22-13)21-6-5-11-3-4-12(20)7-14(11)24(27)28/h3-4,7-10H,2,5-6H2,1H3,(H,25,26)(H,21,22,23).
What are the key properties of 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid?
5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid has a molecular weight of 448.89 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(4-chloro-2-nitrophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxythiophene-2-carboxylic acid is sourced from PubChem (CID 146624158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).