1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione

C13H21N5O2 — CID 82466284

IUPAC1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C(C)CN)c(=O)c2c1nc(C)n2C
InChIInChI=1S/C13H21N5O2/c1-5-6-17-11-10(16(4)9(3)15-11)12(19)18(13(17)20)8(2)7-14/h8H,5-7,14H2,1-4H3
InChIKeyXIHSCXDIZUDXFY-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.13
Rot. Bonds4

About 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione

1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione (PubChem CID 82466284) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione
PubChem CID82466284
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione
SMILESCCCn1c(=O)n(C(C)CN)c(=O)c2c1nc(C)n2C
InChIInChI=1S/C13H21N5O2/c1-5-6-17-11-10(16(4)9(3)15-11)12(19)18(13(17)20)8(2)7-14/h8H,5-7,14H2,1-4H3
InChIKeyXIHSCXDIZUDXFY-UHFFFAOYSA-N
XLogP0.13
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione 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

1-(1-aminopropan-2-yl)-3-ethyl-7,8-dimethylpurine-2,6-dione
CID 82466218
1-(1-aminopropan-2-yl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466471
7-(1-aminopropan-2-yl)-1-methyl-8-propan-2-yl-3-propylpurine-2,6-dione
CID 82465885
3-ethyl-1,7,8-trimethylpurine-2,6-dione
CID 59939546
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
1-(2-aminoethyl)-7-methyl-8-(2-methylpropyl)-3-propylpurine-2,6-dione
CID 82466304
1-(1-aminopropan-2-yl)-7-ethyl-3-(2-methoxyethyl)purine-2,6-dione
CID 82466646
1-(2-aminoethyl)-7-methyl-3,8-dipropylpurine-2,6-dione
CID 82466297
7-(2-aminoethyl)-8-ethyl-1-methyl-3-propylpurine-2,6-dione
CID 82465873
1-(2-amino-2-methylpropyl)-7-ethyl-8-methyl-3-propylpurine-2,6-dione
CID 82466600
1,3-bis(cyclopropylmethyl)-7,8-dimethylpurine-2,6-dione
CID 59057360
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione?
The IUPAC name of 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione (CID 82466284) is 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione?
The canonical SMILES for 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione is CCCn1c(=O)n(C(C)CN)c(=O)c2c1nc(C)n2C.
What is the InChIKey of 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione?
The InChIKey is XIHSCXDIZUDXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-5-6-17-11-10(16(4)9(3)15-11)12(19)18(13(17)20)8(2)7-14/h8H,5-7,14H2,1-4H3.
What are the key properties of 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione?
1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminopropan-2-yl)-7,8-dimethyl-3-propylpurine-2,6-dione is sourced from PubChem (CID 82466284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).