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

C13H21N3O — CID 114741014

IUPAC2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCCOCc1nc(CCC)c2c(n1)CNC2
InChIInChI=1S/C13H21N3O/c1-3-5-11-10-7-14-8-12(10)16-13(15-11)9-17-6-4-2/h14H,3-9H2,1-2H3
InChIKeyQXTYUTMHEWCJAS-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.96
Rot. Bonds6

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

2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 114741014) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID114741014
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCCCOCc1nc(CCC)c2c(n1)CNC2
InChIInChI=1S/C13H21N3O/c1-3-5-11-10-7-14-8-12(10)16-13(15-11)9-17-6-4-2/h14H,3-9H2,1-2H3
InChIKeyQXTYUTMHEWCJAS-UHFFFAOYSA-N
XLogP1.96
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-2-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740706
4-propyl-2-(propylsulfanylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741083
2-methyl-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740981
2-[(4-methoxyphenyl)methyl]-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741105
2,4-dipropyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742569
4-methyl-2-[(4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)methyl]-1,3-thiazole
CID 114741043
2-(2-methoxypropan-2-yl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741173
2-(1-methoxybutyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741127
2-(1-methoxypropyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741092
N-ethyl-5-iodo-2-(propoxymethyl)-6-propylpyrimidin-4-amine
CID 66307186
4-propyl-2-(2H-triazol-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114741051
5-iodo-2-(propoxymethyl)-N,6-dipropylpyrimidin-4-amine
CID 66304606

Frequently Asked Questions

What is the IUPAC name of 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 114741014) is 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CCCOCc1nc(CCC)c2c(n1)CNC2.
What is the InChIKey of 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is QXTYUTMHEWCJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/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 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 235.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propoxymethyl)-4-propyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 114741014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).