methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate

C13H17N3O2S — CID 62006529

IUPACmethyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1ncnc2sc(C)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-8-9(2)19-13-11(8)12(14-7-15-13)16(3)6-5-10(17)18-4/h7H,5-6H2,1-4H3
InChIKeyNJQLADJXHZSJLP-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.31
Rot. Bonds4

About methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate

methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate (PubChem CID 62006529) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate
PubChem CID62006529
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1ncnc2sc(C)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-8-9(2)19-13-11(8)12(14-7-15-13)16(3)6-5-10(17)18-4/h7H,5-6H2,1-4H3
InChIKeyNJQLADJXHZSJLP-UHFFFAOYSA-N
XLogP2.31
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]butanoate
CID 62004622
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]ethanesulfonamide
CID 138030516
methyl 6-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]hexanoate
CID 60631358
N,N,5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 146120860
N-(2-chloropropyl)-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 63392466
N-(2,5-dimethylphenyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetamide
CID 9110827
2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-propylamino]acetic acid
CID 61006901
methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 62004620
N-(4-bromo-2-methylphenyl)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]acetamide
CID 26454367
propan-2-yl 4-[2-hydroxyethyl(methyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 28847295
methyl 3-[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl-methylamino]propanoate
CID 62013399
N-[(2-aminophenyl)methyl]-N,5,6-trimethylthieno[2,3-d]pyrimidin-4-amine
CID 60869060

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate (CID 62006529) is methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate is COC(=O)CCN(C)c1ncnc2sc(C)c(C)c12.
What is the InChIKey of methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate?
The InChIKey is NJQLADJXHZSJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-9(2)19-13-11(8)12(14-7-15-13)16(3)6-5-10(17)18-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate?
methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate has a molecular weight of 279.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-methylamino]propanoate is sourced from PubChem (CID 62006529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).