methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate

C12H15N3O2S — CID 62004620

IUPACmethyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1ncnc2sccc12
InChIInChI=1S/C12H15N3O2S/c1-15(6-3-4-10(16)17-2)11-9-5-7-18-12(9)14-8-13-11/h5,7-8H,3-4,6H2,1-2H3
InChIKeyNRHNRBRETNKSPO-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.08
Rot. Bonds5

About methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate

methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate (PubChem CID 62004620) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate
PubChem CID62004620
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namemethyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate
SMILESCOC(=O)CCCN(C)c1ncnc2sccc12
InChIInChI=1S/C12H15N3O2S/c1-15(6-3-4-10(16)17-2)11-9-5-7-18-12(9)14-8-13-11/h5,7-8H,3-4,6H2,1-2H3
InChIKeyNRHNRBRETNKSPO-UHFFFAOYSA-N
XLogP2.08
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate (CID 62004620) is methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate is COC(=O)CCCN(C)c1ncnc2sccc12.
What is the InChIKey of methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate?
The InChIKey is NRHNRBRETNKSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-15(6-3-4-10(16)17-2)11-9-5-7-18-12(9)14-8-13-11/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate?
methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate has a molecular weight of 265.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(thieno[2,3-d]pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 62004620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).