N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide

C11H16N6O — CID 136968646

IUPACN,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
SMILESCC(C)n1cnc2c(=O)[nH]c(/N=C\N(C)C)nc21
InChIInChI=1S/C11H16N6O/c1-7(2)17-6-12-8-9(17)14-11(15-10(8)18)13-5-16(3)4/h5-7H,1-4H3,(H,14,15,18)/b13-5-
InChIKeyLWNOPXPKMUBYPG-ACAGNQJTSA-N
MW248.29 g/mol
LogP0.92
Rot. Bonds3

About N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide

N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide (PubChem CID 136968646) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
PubChem CID136968646
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC NameN,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
SMILESCC(C)n1cnc2c(=O)[nH]c(/N=C\N(C)C)nc21
InChIInChI=1S/C11H16N6O/c1-7(2)17-6-12-8-9(17)14-11(15-10(8)18)13-5-16(3)4/h5-7H,1-4H3,(H,14,15,18)/b13-5-
InChIKeyLWNOPXPKMUBYPG-ACAGNQJTSA-N
XLogP0.92
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-(9-butyl-6-oxo-1H-purin-2-yl)-N,N-dimethylmethanimidamide
CID 177315695
N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
CID 136711696
N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136930139
N'-[9-[(1R,2R,4R,5R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177475899
9-propan-2-yl-2-(prop-1-en-2-ylamino)-1H-purin-6-one
CID 158648673
N'-[9-[(6aR,8R,9R,9aR)-2,2,4,4-tetra(propan-2-yl)-9-trimethylsilyloxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135490524
N'-[9-[(2S)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-hydroxypropyl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 135870711
N'-[9-[(2S,4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 177465625
N,N-dimethyl-N'-(5-methyl-6-oxo-1H-pyrimidin-2-yl)methanimidamide
CID 100976562
2,6-dimethyl-9-propan-2-ylpurine;2-methyl-9-propan-2-yl-1H-purin-6-one;9-propan-2-yl-1H-purin-6-one
CID 159981042
ethane;9-propan-2-yl-1H-purin-6-one
CID 162724389
[[3-[2-(dimethylaminomethylideneamino)-6-oxo-1H-purin-9-yl]-1-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl] N-ethylmethanimidate
CID 174137926

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide?
The IUPAC name of N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide (CID 136968646) is N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide is CC(C)n1cnc2c(=O)[nH]c(/N=C\N(C)C)nc21.
What is the InChIKey of N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide?
The InChIKey is LWNOPXPKMUBYPG-ACAGNQJTSA-N. The full InChI is InChI=1S/C11H16N6O/c1-7(2)17-6-12-8-9(17)14-11(15-10(8)18)13-5-16(3)4/h5-7H,1-4H3,(H,14,15,18)/b13-5-.
What are the key properties of N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide?
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide has a molecular weight of 248.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide is sourced from PubChem (CID 136968646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).