8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione

C13H20N6O2 — CID 116653474

IUPAC8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN(c1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(CN)C1CC1
InChIInChI=1S/C13H20N6O2/c1-17(8(6-14)7-4-5-7)12-15-9-10(16-12)18(2)13(21)19(3)11(9)20/h7-8H,4-6,14H2,1-3H3,(H,15,16)
InChIKeyPFTGFPVYJSHKQB-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.87
Rot. Bonds4

About 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione

8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 116653474) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID116653474
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCN(c1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(CN)C1CC1
InChIInChI=1S/C13H20N6O2/c1-17(8(6-14)7-4-5-7)12-15-9-10(16-12)18(2)13(21)19(3)11(9)20/h7-8H,4-6,14H2,1-3H3,(H,15,16)
InChIKeyPFTGFPVYJSHKQB-UHFFFAOYSA-N
XLogP-0.87
TPSA101.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione with MolForge

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Related Compounds

4-[(2-amino-1-cyclopropylethyl)-methylamino]-2-ethyl-1H-pyrimidin-6-one
CID 136979137
8-(1-aminopropyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 11776306
8-[1-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propyl]-1,3-dimethyl-7H-purine-2,6-dione
CID 3056912
1,3-dimethyl-8-prop-2-enylsulfanyl-7H-purine-2,6-dione
CID 3819701
8-[2-(dimethylamino)propylamino]-1,3-dimethyl-7H-purine-2,6-dione
CID 61043557
8-(dicyclopropylmethyl)-1-(111C)methyl-3-propyl-7H-purine-2,6-dione
CID 5461877
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]acetaldehyde
CID 3553591
8-[[(2S)-1-aminopropan-2-yl]-methylamino]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]-7H-purine-2,6-dione
CID 71033660
1,3-dimethyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-7H-purine-2,6-dione
CID 936621
8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 88738024
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564

Frequently Asked Questions

What is the IUPAC name of 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione (CID 116653474) is 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione is CN(c1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(CN)C1CC1.
What is the InChIKey of 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is PFTGFPVYJSHKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-17(8(6-14)7-4-5-7)12-15-9-10(16-12)18(2)13(21)19(3)11(9)20/h7-8H,4-6,14H2,1-3H3,(H,15,16).
What are the key properties of 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione?
8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 292.34 g/mol, XLogP of -0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-amino-1-cyclopropylethyl)-methylamino]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 116653474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).