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

C22H25N3O2S — CID 21009661

IUPACcyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(C)c(Nc2ncnc3sc(C(=O)OC4CCCCC4)c(C)c23)c1
InChIInChI=1S/C22H25N3O2S/c1-13-9-10-14(2)17(11-13)25-20-18-15(3)19(28-21(18)24-12-23-20)22(26)27-16-7-5-4-6-8-16/h9-12,16H,4-8H2,1-3H3,(H,23,24,25)
InChIKeyUOCXSZKTOGPKFD-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.85
Rot. Bonds4

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

cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 21009661) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID21009661
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Namecyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1ccc(C)c(Nc2ncnc3sc(C(=O)OC4CCCCC4)c(C)c23)c1
InChIInChI=1S/C22H25N3O2S/c1-13-9-10-14(2)17(11-13)25-20-18-15(3)19(28-21(18)24-12-23-20)22(26)27-16-7-5-4-6-8-16/h9-12,16H,4-8H2,1-3H3,(H,23,24,25)
InChIKeyUOCXSZKTOGPKFD-UHFFFAOYSA-N
XLogP5.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.85
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-propan-2-ylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 28695523
cyclohexyl 4-(3,4-dichloroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 21009550
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 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
cyclohexyl 5-methyl-4-(4-phenylmethoxyanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 21012172
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766
propan-2-yl 4-(2,4-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 20998744
methyl 4-[4-fluoro-2-[(1S,3S)-3-hydroxycyclohexyl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 131731623

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate (CID 21009661) is cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is Cc1ccc(C)c(Nc2ncnc3sc(C(=O)OC4CCCCC4)c(C)c23)c1.
What is the InChIKey of cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is UOCXSZKTOGPKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-13-9-10-14(2)17(11-13)25-20-18-15(3)19(28-21(18)24-12-23-20)22(26)27-16-7-5-4-6-8-16/h9-12,16H,4-8H2,1-3H3,(H,23,24,25).
What are the key properties of cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 395.53 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-(2,5-dimethylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 21009661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).