2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine

C18H17N5O3 — CID 67995503

IUPAC2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCOc1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O3/c1-26-15-4-2-14(3-5-15)21-18-16(23(24)25)6-7-17(22-18)20-12-13-8-10-19-11-9-13/h2-11H,12H2,1H3,(H2,20,21,22)
InChIKeyWROMUEKQFILSHB-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.75
Rot. Bonds7

About 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine

2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (PubChem CID 67995503) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
PubChem CID67995503
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
SMILESCOc1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H17N5O3/c1-26-15-4-2-14(3-5-15)21-18-16(23(24)25)6-7-17(22-18)20-12-13-8-10-19-11-9-13/h2-11H,12H2,1H3,(H2,20,21,22)
InChIKeyWROMUEKQFILSHB-UHFFFAOYSA-N
XLogP3.75
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine
CID 67995901
2-N-(4-methoxyphenyl)-6-N-(2-methylpropyl)-3-nitropyridine-2,6-diamine
CID 67995867
N-[(4-methoxyphenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 80718457
6-methoxy-3-nitro-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 115321427
3-N-(4-methoxyphenyl)-6-N-[(4-methoxyphenyl)methyl]pyridazine-3,6-diamine
CID 101161568
2-N-(2H-benzotriazol-5-yl)-6-N-[(4-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 170649781
3-nitro-2-N-phenyl-6-N-propylpyridine-2,6-diamine
CID 80768548
6-N-[(2,4-dimethoxyphenyl)methyl]-3-nitro-2-N-(2-pyridin-3-ylethyl)pyridine-2,6-diamine
CID 68806763
3-nitro-2-N,6-N-diphenylpyridine-2,6-diamine
CID 2783708
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
N-[(4-aminophenyl)methyl]-6-methyl-5-nitropyridin-2-amine
CID 116650504

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine (CID 67995503) is 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is COc1ccc(Nc2nc(NCc3ccncc3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
The InChIKey is WROMUEKQFILSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-26-15-4-2-14(3-5-15)21-18-16(23(24)25)6-7-17(22-18)20-12-13-8-10-19-11-9-13/h2-11H,12H2,1H3,(H2,20,21,22).
What are the key properties of 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine?
2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine has a molecular weight of 351.37 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-methoxyphenyl)-3-nitro-6-N-(pyridin-4-ylmethyl)pyridine-2,6-diamine is sourced from PubChem (CID 67995503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).