cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

C21H22BrN3O2S — CID 21012273

IUPACcyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Nc2ncnc3sc(C(=O)OC4CCCCC4)c(C)c23)cc1Br
InChIInChI=1S/C21H22BrN3O2S/c1-12-8-9-14(10-16(12)22)25-19-17-13(2)18(28-20(17)24-11-23-19)21(26)27-15-6-4-3-5-7-15/h8-11,15H,3-7H2,1-2H3,(H,23,24,25)
InChIKeyMAEGPIXAXDFSHW-UHFFFAOYSA-N
MW460.40 g/mol
LogP6.30
Rot. Bonds4

About cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21012273) has the molecular formula C21H22BrN3O2S and a molecular weight of 460.40 g/mol. Its IUPAC name is cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21012273
Molecular FormulaC21H22BrN3O2S
Molecular Weight460.40 g/mol
Exact Mass459.06
IUPAC Namecyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(Nc2ncnc3sc(C(=O)OC4CCCCC4)c(C)c23)cc1Br
InChIInChI=1S/C21H22BrN3O2S/c1-12-8-9-14(10-16(12)22)25-19-17-13(2)18(28-20(17)24-11-23-19)21(26)27-15-6-4-3-5-7-15/h8-11,15H,3-7H2,1-2H3,(H,23,24,25)
InChIKeyMAEGPIXAXDFSHW-UHFFFAOYSA-N
XLogP6.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.40
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009550
cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011150
cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009661
[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501335
cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21012172
cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 110659897
cyclohexyl 5-methyl-4-(2-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695523
cyclohexyl 4-(3-aminopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28851124
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
2-methoxyethyl 4-(3,4-dimethoxyanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012054
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
ethyl 5-methyl-4-(3-methylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 757182

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21012273) is cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1ccc(Nc2ncnc3sc(C(=O)OC4CCCCC4)c(C)c23)cc1Br.
What is the InChIKey of cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MAEGPIXAXDFSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O2S/c1-12-8-9-14(10-16(12)22)25-19-17-13(2)18(28-20(17)24-11-23-19)21(26)27-15-6-4-3-5-7-15/h8-11,15H,3-7H2,1-2H3,(H,23,24,25).
What are the key properties of cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21012273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).