3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide

C13H20N6O2 — CID 3294503

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
SMILESCC(C)/N=C(\N)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H20N6O2/c1-8(2)16-9(14)5-6-19-7-15-11-10(19)12(20)18(4)13(21)17(11)3/h7-8H,5-6H2,1-4H3,(H2,14,16)
InChIKeyIJPQVCAFLRFYKM-UHFFFAOYSA-N
MW292.34 g/mol
LogP-0.41
Rot. Bonds4

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide (PubChem CID 3294503) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
PubChem CID3294503
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide
SMILESCC(C)/N=C(\N)CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C13H20N6O2/c1-8(2)16-9(14)5-6-19-7-15-11-10(19)12(20)18(4)13(21)17(11)3/h7-8H,5-6H2,1-4H3,(H2,14,16)
InChIKeyIJPQVCAFLRFYKM-UHFFFAOYSA-N
XLogP-0.41
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490
7-(3-chloro-3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 70482858
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(15-hydroxypentadecyl)-1,3-dimethylpurine-2,6-dione
CID 67820115
7-(3-bromobutyl)-1,3-dimethylpurine-2,6-dione
CID 21320137
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487
2-[(E)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylideneamino]guanidine
CID 22086587
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide (CID 3294503) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide is CC(C)/N=C(\N)CCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide?
The InChIKey is IJPQVCAFLRFYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-8(2)16-9(14)5-6-19-7-15-11-10(19)12(20)18(4)13(21)17(11)3/h7-8H,5-6H2,1-4H3,(H2,14,16).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide has a molecular weight of 292.34 g/mol, XLogP of -0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-propan-2-ylpropanimidamide is sourced from PubChem (CID 3294503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).