6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid

C18H12Cl2N6O4S2 — CID 161082339

IUPAC6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid
SMILESNc1cc(C(=O)O)nc(-c2cccs2)n1.Nc1nc(-c2ccc(Cl)s2)nc(C(=O)O)c1Cl
InChIInChI=1S/C9H5Cl2N3O2S.C9H7N3O2S/c10-4-2-1-3(17-4)8-13-6(9(15)16)5(11)7(12)14-8;10-7-4-5(9(13)14)11-8(12-7)6-2-1-3-15-6/h1-2H,(H,15,16)(H2,12,13,14);1-4H,(H,13,14)(H2,10,11,12)
InChIKeyUGBMXYAQZUOJPI-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.28
Rot. Bonds4

About 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid

6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid (PubChem CID 161082339) has the molecular formula C18H12Cl2N6O4S2 and a molecular weight of 511.37 g/mol. Its IUPAC name is 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid
PubChem CID161082339
Molecular FormulaC18H12Cl2N6O4S2
Molecular Weight511.37 g/mol
Exact Mass509.97
IUPAC Name6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid
SMILESNc1cc(C(=O)O)nc(-c2cccs2)n1.Nc1nc(-c2ccc(Cl)s2)nc(C(=O)O)c1Cl
InChIInChI=1S/C9H5Cl2N3O2S.C9H7N3O2S/c10-4-2-1-3(17-4)8-13-6(9(15)16)5(11)7(12)14-8;10-7-4-5(9(13)14)11-8(12-7)6-2-1-3-15-6/h1-2H,(H,15,16)(H2,12,13,14);1-4H,(H,13,14)(H2,10,11,12)
InChIKeyUGBMXYAQZUOJPI-UHFFFAOYSA-N
XLogP4.28
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

4-Amino-5-chloro-2-(5-chlorothiophen-2-yl)-pyrimidine-6-carboxylic acid
CID 58291660
4-Amino-2-thiophen-2-ylpyrimidine-6-carboxylic acid
CID 58291707
6-Chloro-2-(thiophen-2-YL)pyrimidine-4-carboxylic acid
CID 58291709
6-Amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;ethyl 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylate
CID 158259868
6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid
CID 159325420
6-Amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 161865377
6-(Tert-butylamino)-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82170066
6-Piperidin-1-yl-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 82170256
2-(4-Bromothiophen-2-yl)-6-chloropyrimidine-4-carboxylic acid
CID 116862351
6-Chloro-2-(3-methylthiophen-2-yl)pyrimidine-4-carboxylic acid
CID 116862359
2-(5-Chlorothiophen-2-yl)-6-(methylamino)pyrimidine-4-carboxylic acid
CID 116862395
6-Chloro-2-(5-methylthiophen-2-yl)pyrimidine-4-carboxylic acid
CID 165448706

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid (CID 161082339) is 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid is Nc1cc(C(=O)O)nc(-c2cccs2)n1.Nc1nc(-c2ccc(Cl)s2)nc(C(=O)O)c1Cl.
What is the InChIKey of 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is UGBMXYAQZUOJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O2S.C9H7N3O2S/c10-4-2-1-3(17-4)8-13-6(9(15)16)5(11)7(12)14-8;10-7-4-5(9(13)14)11-8(12-7)6-2-1-3-15-6/h1-2H,(H,15,16)(H2,12,13,14);1-4H,(H,13,14)(H2,10,11,12).
What are the key properties of 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid?
6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 511.37 g/mol, XLogP of 4.28, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 161082339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).