methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C18H25N3O2S — CID 8002219

IUPACmethyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NC3CCCCCCC3)c2c1C
InChIInChI=1S/C18H25N3O2S/c1-11-14-16(21-13-9-7-5-4-6-8-10-13)19-12(2)20-17(14)24-15(11)18(22)23-3/h13H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyHKQIBILMHIZISP-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.62
Rot. Bonds3

About methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 8002219) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID8002219
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Namemethyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(NC3CCCCCCC3)c2c1C
InChIInChI=1S/C18H25N3O2S/c1-11-14-16(21-13-9-7-5-4-6-8-10-13)19-12(2)20-17(14)24-15(11)18(22)23-3/h13H,4-10H2,1-3H3,(H,19,20,21)
InChIKeyHKQIBILMHIZISP-UHFFFAOYSA-N
XLogP4.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(cycloheptylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 8004574
ethyl 4-(cyclopentylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 4963424
methyl 4-[(1-tert-butyl-5-oxopyrrolidin-3-yl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133342294
ethyl 4-[[1-(2-hydroxycyclohexyl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133376437
ethyl 4-[[3-(cyclohexylamino)-3-oxopropyl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 55854986
2-[(6-methoxycarbonyl-2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoic acid
CID 122058347
methyl 4-chloro-2-(cyclopropylamino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 82309438
methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 47054742
ethyl 2,5-dimethyl-4-[[1-(1-methylpyrazol-4-yl)piperidin-3-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133330203
ethyl 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133357286
ethyl 4-[[1-(6-ethylpyrimidin-4-yl)piperidin-4-yl]amino]-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 133358062
methyl 2,5-dimethyl-4-[[3-methyl-1-(methylamino)-1-oxobutan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 133388152

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 8002219) is methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(NC3CCCCCCC3)c2c1C.
What is the InChIKey of methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is HKQIBILMHIZISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-11-14-16(21-13-9-7-5-4-6-8-10-13)19-12(2)20-17(14)24-15(11)18(22)23-3/h13H,4-10H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 347.48 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclooctylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 8002219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).