4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C13H21N3S — CID 114741083

IUPAC4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCCSCc1nc(CCC)c2c(n1)CNC2
InChIInChI=1S/C13H21N3S/c1-3-5-11-10-7-14-8-12(10)16-13(15-11)9-17-6-4-2/h14H,3-9H2,1-2H3
InChIKeyQCUNVYUTHOZBFP-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.68
Rot. Bonds6

About 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114741083) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114741083
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCCSCc1nc(CCC)c2c(n1)CNC2
InChIInChI=1S/C13H21N3S/c1-3-5-11-10-7-14-8-12(10)16-13(15-11)9-17-6-4-2/h14H,3-9H2,1-2H3
InChIKeyQCUNVYUTHOZBFP-UHFFFAOYSA-N
XLogP2.68
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-2-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740706
2-(2-methylpropylsulfanylmethyl)-4-propyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114739489
2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741014
4-methyl-2-(propylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114737879
2-methyl-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740981
2,4-dipropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742569
2-[(4-methoxyphenyl)methyl]-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741105
4-methyl-2-[(4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)methyl]-1,3-thiazole
CID 114741043
5-bromo-4-chloro-6-propyl-2-(propylsulfanylmethyl)pyrimidine
CID 66292946
4-ethyl-2-(ethylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738526
4-propyl-2-(2H-triazol-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741051
2-(2-methoxypropan-2-yl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741173

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114741083) is 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CCCSCc1nc(CCC)c2c(n1)CNC2.
What is the InChIKey of 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is QCUNVYUTHOZBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-5-11-10-7-14-8-12(10)16-13(15-11)9-17-6-4-2/h14H,3-9H2,1-2H3.
What are the key properties of 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 251.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114741083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).