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

C20H19Cl2N3O2S — CID 21009550

IUPACcyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C20H19Cl2N3O2S/c1-11-16-18(25-12-7-8-14(21)15(22)9-12)23-10-24-19(16)28-17(11)20(26)27-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H,23,24,25)
InChIKeyZMBFHMXYANLZSC-UHFFFAOYSA-N
MW436.36 g/mol
LogP6.54
Rot. Bonds4

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

cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21009550) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21009550
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Namecyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(Cl)c(Cl)c3)c12
InChIInChI=1S/C20H19Cl2N3O2S/c1-11-16-18(25-12-7-8-14(21)15(22)9-12)23-10-24-19(16)28-17(11)20(26)27-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H,23,24,25)
InChIKeyZMBFHMXYANLZSC-UHFFFAOYSA-N
XLogP6.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl 4-(3-bromo-4-methylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21012273
cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 110659897
[4-[(6-cyclohexyloxycarbonyl-5-methylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]arsonic acid
CID 112501335
cyclohexyl 5-methyl-4-(4-sulfamoylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011150
cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21012172
cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009661
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-(4-chloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998710
methyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123463786
cyclohexyl 3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 44638316
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21009550) is cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3ccc(Cl)c(Cl)c3)c12.
What is the InChIKey of cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZMBFHMXYANLZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-11-16-18(25-12-7-8-14(21)15(22)9-12)23-10-24-19(16)28-17(11)20(26)27-13-5-3-2-4-6-13/h7-10,13H,2-6H2,1H3,(H,23,24,25).
What are the key properties of cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 436.36 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21009550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).