methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate

C12H15N3O2S — CID 162413667

IUPACmethyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1csc2c(NC(C)(C)C)ncnc12
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)15-10-9-8(13-6-14-10)7(5-18-9)11(16)17-4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyXSSPGHSTFNOWNW-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.69
Rot. Bonds2

About methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate

methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate (PubChem CID 162413667) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate
PubChem CID162413667
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate
SMILESCOC(=O)c1csc2c(NC(C)(C)C)ncnc12
InChIInChI=1S/C12H15N3O2S/c1-12(2,3)15-10-9-8(13-6-14-10)7(5-18-9)11(16)17-4/h5-6H,1-4H3,(H,13,14,15)
InChIKeyXSSPGHSTFNOWNW-UHFFFAOYSA-N
XLogP2.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate (CID 162413667) is methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate is COC(=O)c1csc2c(NC(C)(C)C)ncnc12.
What is the InChIKey of methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is XSSPGHSTFNOWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-12(2,3)15-10-9-8(13-6-14-10)7(5-18-9)11(16)17-4/h5-6H,1-4H3,(H,13,14,15).
What are the key properties of methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate?
methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)thieno[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 162413667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).