N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide

C16H17N7O3 — CID 136711696

IUPACN,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
SMILESCN(C)/C=N/c1nc2c(ncn2CCc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C16H17N7O3/c1-21(2)9-18-16-19-14-13(15(24)20-16)17-10-22(14)8-7-11-3-5-12(6-4-11)23(25)26/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,24)/b18-9+
InChIKeyBGPPGTGNMQPLKL-GIJQJNRQSA-N
MW355.36 g/mol
LogP1.49
Rot. Bonds6

About N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide

N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide (PubChem CID 136711696) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
PubChem CID136711696
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC NameN,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide
SMILESCN(C)/C=N/c1nc2c(ncn2CCc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1
InChIInChI=1S/C16H17N7O3/c1-21(2)9-18-16-19-14-13(15(24)20-16)17-10-22(14)8-7-11-3-5-12(6-4-11)23(25)26/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,24)/b18-9+
InChIKeyBGPPGTGNMQPLKL-GIJQJNRQSA-N
XLogP1.49
TPSA122.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.49
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide (CID 136711696) is N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide is CN(C)/C=N/c1nc2c(ncn2CCc2ccc([N+](=O)[O-])cc2)c(=O)[nH]1.
What is the InChIKey of N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide?
The InChIKey is BGPPGTGNMQPLKL-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H17N7O3/c1-21(2)9-18-16-19-14-13(15(24)20-16)17-10-22(14)8-7-11-3-5-12(6-4-11)23(25)26/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,24)/b18-9+.
What are the key properties of N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide?
N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide has a molecular weight of 355.36 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[9-[2-(4-nitrophenyl)ethyl]-6-oxo-1H-purin-2-yl]methanimidamide is sourced from PubChem (CID 136711696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).