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

C20H14Cl4N6O4S2 — CID 158259868

IUPAC6-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
SMILESCCOC(=O)c1nc(-c2ccc(Cl)s2)nc(N)c1Cl.Nc1nc(-c2ccc(Cl)s2)nc(C(=O)O)c1Cl
InChIInChI=1S/C11H9Cl2N3O2S.C9H5Cl2N3O2S/c1-2-18-11(17)8-7(13)9(14)16-10(15-8)5-3-4-6(12)19-5;10-4-2-1-3(17-4)8-13-6(9(15)16)5(11)7(12)14-8/h3-4H,2H2,1H3,(H2,14,15,16);1-2H,(H,15,16)(H2,12,13,14)
InChIKeyGHTCBFACVFEPLN-UHFFFAOYSA-N
MW608.32 g/mol
LogP6.06
Rot. Bonds5

About 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

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 (PubChem CID 158259868) has the molecular formula C20H14Cl4N6O4S2 and a molecular weight of 608.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID158259868
Molecular FormulaC20H14Cl4N6O4S2
Molecular Weight608.32 g/mol
Exact Mass605.93
IUPAC Name6-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
SMILESCCOC(=O)c1nc(-c2ccc(Cl)s2)nc(N)c1Cl.Nc1nc(-c2ccc(Cl)s2)nc(C(=O)O)c1Cl
InChIInChI=1S/C11H9Cl2N3O2S.C9H5Cl2N3O2S/c1-2-18-11(17)8-7(13)9(14)16-10(15-8)5-3-4-6(12)19-5;10-4-2-1-3(17-4)8-13-6(9(15)16)5(11)7(12)14-8/h3-4H,2H2,1H3,(H2,14,15,16);1-2H,(H,15,16)(H2,12,13,14)
InChIKeyGHTCBFACVFEPLN-UHFFFAOYSA-N
XLogP6.06
TPSA167.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.32
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

Methyl 5-chloro-2-(5-chlorothiophen-2-yl)-6-(cyclopropylamino)pyrimidine-4-carboxylate
CID 58220687
4-Amino-5-chloro-2-(5-chlorothiophen-2-yl)-pyrimidine-6-carboxylic acid
CID 58291660
Methyl 6-amino-5-chloro-2-(5-methylthiophen-2-yl)pyrimidine-4-carboxylate
CID 58291682
Methyl 6-amino-5-chloro-2-(5-isocyanothiophen-2-yl)pyrimidine-4-carboxylate
CID 58291717
4-Amino-5-chloro-2-(5-chlorothiophen-2-yl)-6-ethoxycarbonylpyrimidine
CID 58291727
Methyl 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylate
CID 58291731
Methyl 6-amino-5-chloro-2-thiophen-2-ylpyrimidine-4-carboxylate
CID 58291745
Methyl 6-amino-5-chloro-2-(5-cyanothiophen-2-yl)pyrimidine-4-carboxylate
CID 67221654
6-Amino-5-chloro-2-(3-chloro-5-fluoro-4-methylthiophen-2-yl)pyrimidine-4-carboxylic acid;methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methylsulfinylphenyl)pyrimidine-4-carboxylate
CID 159247865
6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-oxo-2-thiophen-2-yl-1H-pyrimidine-4-carboxylic acid
CID 159325420
6-Amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylic acid;6-amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 161082339
6-Amino-2-thiophen-2-ylpyrimidine-4-carboxylic acid;6-chloro-2-thiophen-2-ylpyrimidine-4-carboxylic acid
CID 161865377

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1nc(-c2ccc(Cl)s2)nc(N)c1Cl.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;ethyl 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylate?
The InChIKey is GHTCBFACVFEPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2N3O2S.C9H5Cl2N3O2S/c1-2-18-11(17)8-7(13)9(14)16-10(15-8)5-3-4-6(12)19-5;10-4-2-1-3(17-4)8-13-6(9(15)16)5(11)7(12)14-8/h3-4H,2H2,1H3,(H2,14,15,16);1-2H,(H,15,16)(H2,12,13,14).
What are the key properties of 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?
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 has a molecular weight of 608.32 g/mol, XLogP of 6.06, 5 rotatable bonds, 3 hydrogen bond donors, and 11 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;ethyl 6-amino-5-chloro-2-(5-chlorothiophen-2-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 158259868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).