4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

C15H12BrN3O2S — CID 28855959

IUPAC4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(Nc2cccc(Br)c2)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C15H12BrN3O2S/c1-7-11-13(19-10-5-3-4-9(16)6-10)17-8(2)18-14(11)22-12(7)15(20)21/h3-6H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyKXRXJYPXWYUIDW-UHFFFAOYSA-N
MW378.25 g/mol
LogP4.51
Rot. Bonds3

About 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 28855959) has the molecular formula C15H12BrN3O2S and a molecular weight of 378.25 g/mol. Its IUPAC name is 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID28855959
Molecular FormulaC15H12BrN3O2S
Molecular Weight378.25 g/mol
Exact Mass376.98
IUPAC Name4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1nc(Nc2cccc(Br)c2)c2c(C)c(C(=O)O)sc2n1
InChIInChI=1S/C15H12BrN3O2S/c1-7-11-13(19-10-5-3-4-9(16)6-10)17-8(2)18-14(11)22-12(7)15(20)21/h3-6H,1-2H3,(H,20,21)(H,17,18,19)
InChIKeyKXRXJYPXWYUIDW-UHFFFAOYSA-N
XLogP4.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856079
4-(2-hydroxy-5-methylanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856054
2,5-dimethyl-4-(quinolin-8-ylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28855950
4-(5-chloro-2-methoxyanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28856101
N-(3-methoxyphenyl)-2,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 4225944
3-[(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 1191481
2-[(E)-2-(3-bromophenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 8602148
methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
3-[(2-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 91965421
ethyl 4-(1,3-benzodioxol-5-ylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 40626119
2-(3-bromoanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83181581
2-[[6-(3-bromoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194948

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid (CID 28855959) is 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1nc(Nc2cccc(Br)c2)c2c(C)c(C(=O)O)sc2n1.
What is the InChIKey of 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is KXRXJYPXWYUIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O2S/c1-7-11-13(19-10-5-3-4-9(16)6-10)17-8(2)18-14(11)22-12(7)15(20)21/h3-6H,1-2H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid?
4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 378.25 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 28855959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).