1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione

C13H19N5O3 — CID 167999076

IUPAC1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione
SMILESCC(C)OCCC/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C13H19N5O3/c1-8(2)21-7-5-6-14-12-15-9-10(16-12)17(3)13(20)18(4)11(9)19/h8H,5-7H2,1-4H3/b14-12+
InChIKeyFBRPRKURDINXCF-WYMLVPIESA-N
MW293.33 g/mol
LogP-1.49
Rot. Bonds5

About 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione

1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione (PubChem CID 167999076) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione
PubChem CID167999076
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione
SMILESCC(C)OCCC/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1
InChIInChI=1S/C13H19N5O3/c1-8(2)21-7-5-6-14-12-15-9-10(16-12)17(3)13(20)18(4)11(9)19/h8H,5-7H2,1-4H3/b14-12+
InChIKeyFBRPRKURDINXCF-WYMLVPIESA-N
XLogP-1.49
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Xanthine, 1,3,8,8-tetramethyl-
CID 120343
8-Ethyl-1,3,8-trimethylpurine-2,6-dione
CID 24103667
3-(3-Methoxypropyl)-1-methylpurin-3-ium-2,6-dione
CID 74331618
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-methoxypropyl)azanium
CID 74415293
(1,3-Dimethyl-2,6-dioxopurin-8-ylidene)-(3-propan-2-yloxypropyl)azanium
CID 78202904
8-[(2,6-Dimethylmorpholin-4-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 78214780
8-(2-Hydroxyethylimino)-1,3-dimethylpurine-2,6-dione
CID 156595417
8-Ethylimino-1,3-dimethylpurine-2,6-dione
CID 167996775
8-Butylimino-1,3-dimethylpurine-2,6-dione
CID 168001168
8-(3-Methoxypropylimino)-1,3-dimethylpurine-2,6-dione
CID 168003112
1,3-Dimethyl-8-(3-morpholin-4-ylpropylimino)purine-2,6-dione
CID 168004773

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione (CID 167999076) is 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione is CC(C)OCCC/N=C1\N=c2c(=O)n(C)c(=O)n(C)c2=N1.
What is the InChIKey of 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione?
The InChIKey is FBRPRKURDINXCF-WYMLVPIESA-N. The full InChI is InChI=1S/C13H19N5O3/c1-8(2)21-7-5-6-14-12-15-9-10(16-12)17(3)13(20)18(4)11(9)19/h8H,5-7H2,1-4H3/b14-12+.
What are the key properties of 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione?
1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione has a molecular weight of 293.33 g/mol, XLogP of -1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-propan-2-yloxypropylimino)purine-2,6-dione is sourced from PubChem (CID 167999076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).