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

C13H19N3O2S — CID 114741475

IUPACmethyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(CSCC(C)C)nc2c1CNC2
InChIInChI=1S/C13H19N3O2S/c1-8(2)6-19-7-11-15-10-5-14-4-9(10)12(16-11)13(17)18-3/h8,14H,4-7H2,1-3H3
InChIKeySZNRJTABAINYPI-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.76
Rot. Bonds5

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

methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 114741475) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID114741475
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(CSCC(C)C)nc2c1CNC2
InChIInChI=1S/C13H19N3O2S/c1-8(2)6-19-7-11-15-10-5-14-4-9(10)12(16-11)13(17)18-3/h8,14H,4-7H2,1-3H3
InChIKeySZNRJTABAINYPI-UHFFFAOYSA-N
XLogP1.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
CID 114741952
methyl 2-(4-methylthiophen-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741547
methyl 2-(1-methoxycyclobutyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741573
2-(2-methylpropylsulfanylmethyl)-4-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114739489
methyl 2-(4,4-dimethylcyclohexyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741522
methyl 2-(3-ethylcyclopentyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741585
methyl 2-thiophen-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate
CID 114741511
4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741083
methyl 2-(2-methylpropylsulfanylmethyl)-1H-imidazole-5-carboxylate
CID 65137557
methyl 2-(1-ethoxybutyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylate
CID 114741842
4-methyl-2-(2-methylpropyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740210
2-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 102929710

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate (CID 114741475) is methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is COC(=O)c1nc(CSCC(C)C)nc2c1CNC2.
What is the InChIKey of methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is SZNRJTABAINYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8(2)6-19-7-11-15-10-5-14-4-9(10)12(16-11)13(17)18-3/h8,14H,4-7H2,1-3H3.
What are the key properties of methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate?
methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 114741475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).