N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide

C15H16N6O3S — CID 136711710

IUPACN,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide
SMILESCc1ccc(S(=O)(=O)n2cnc3nc(/N=C/N(C)C)[nH]c(=O)c32)cc1
InChIInChI=1S/C15H16N6O3S/c1-10-4-6-11(7-5-10)25(23,24)21-9-16-13-12(21)14(22)19-15(18-13)17-8-20(2)3/h4-9H,1-3H3,(H,18,19,22)/b17-8+
InChIKeyAOGPMSAIKBSBPX-CAOOACKPSA-N
MW360.40 g/mol
LogP0.89
Rot. Bonds4

About N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide

N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide (PubChem CID 136711710) has the molecular formula C15H16N6O3S and a molecular weight of 360.40 g/mol. Its IUPAC name is N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide
PubChem CID136711710
Molecular FormulaC15H16N6O3S
Molecular Weight360.40 g/mol
Exact Mass360.10
IUPAC NameN,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide
SMILESCc1ccc(S(=O)(=O)n2cnc3nc(/N=C/N(C)C)[nH]c(=O)c32)cc1
InChIInChI=1S/C15H16N6O3S/c1-10-4-6-11(7-5-10)25(23,24)21-9-16-13-12(21)14(22)19-15(18-13)17-8-20(2)3/h4-9H,1-3H3,(H,18,19,22)/b17-8+
InChIKeyAOGPMSAIKBSBPX-CAOOACKPSA-N
XLogP0.89
TPSA113.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 50.89
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

N'-[7-(2-hydroxyethoxymethyl)-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136711719
N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide
CID 110171803
N,N-dimethyl-N'-(5-methyl-6-oxo-1H-pyrimidin-2-yl)methanimidamide
CID 100976562
N-[9-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]acetamide
CID 136711713
N,N-dimethyl-N'-(6-oxo-9-propan-2-yl-1H-purin-2-yl)methanimidamide
CID 136968646
3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione
CID 22001646
3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
CID 125483195
N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
CID 136711696
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
N,N-dimethyl-N'-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)methanimidamide
CID 135789116
5-fluoro-1-(4-methylphenyl)sulfonylpyrimidine-2,4-dione
CID 562851
5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one
CID 139659155

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide (CID 136711710) is N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide is Cc1ccc(S(=O)(=O)n2cnc3nc(/N=C/N(C)C)[nH]c(=O)c32)cc1.
What is the InChIKey of N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide?
The InChIKey is AOGPMSAIKBSBPX-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16N6O3S/c1-10-4-6-11(7-5-10)25(23,24)21-9-16-13-12(21)14(22)19-15(18-13)17-8-20(2)3/h4-9H,1-3H3,(H,18,19,22)/b17-8+.
What are the key properties of N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide?
N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide has a molecular weight of 360.40 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[7-(4-methylphenyl)sulfonyl-6-oxo-1H-purin-2-yl]methanimidamide is sourced from PubChem (CID 136711710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).