methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate

C13H13N3O2S — CID 114741547

IUPACmethyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cscc2C)nc2c1CNC2
InChIInChI=1S/C13H13N3O2S/c1-7-5-19-6-9(7)12-15-10-4-14-3-8(10)11(16-12)13(17)18-2/h5-6,14H,3-4H2,1-2H3
InChIKeyJEPYBWQDKMUDPQ-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate

methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 114741547) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID114741547
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Namemethyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2cscc2C)nc2c1CNC2
InChIInChI=1S/C13H13N3O2S/c1-7-5-19-6-9(7)12-15-10-4-14-3-8(10)11(16-12)13(17)18-2/h5-6,14H,3-4H2,1-2H3
InChIKeyJEPYBWQDKMUDPQ-UHFFFAOYSA-N
XLogP1.90
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (CID 114741547) is methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2cscc2C)nc2c1CNC2.
What is the InChIKey of methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is JEPYBWQDKMUDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-7-5-19-6-9(7)12-15-10-4-14-3-8(10)11(16-12)13(17)18-2/h5-6,14H,3-4H2,1-2H3.
What are the key properties of methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 275.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114741547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).