4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

C23H20N6O3 — CID 22533446

IUPAC4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H20N6O3/c1-32-19-12-10-18(11-13-19)27-22-21(29(30)31)23(26-16-25-22)28(20-9-5-6-14-24-20)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,26,27)
InChIKeyBFRIFKAJLWEWLY-UHFFFAOYSA-N
MW428.45 g/mol
LogP4.87
Rot. Bonds8

About 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 22533446) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID22533446
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C23H20N6O3/c1-32-19-12-10-18(11-13-19)27-22-21(29(30)31)23(26-16-25-22)28(20-9-5-6-14-24-20)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,26,27)
InChIKeyBFRIFKAJLWEWLY-UHFFFAOYSA-N
XLogP4.87
TPSA106.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
4-N-benzyl-6-N-(2-ethoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22538316
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536122
6-N-(4-methoxyphenyl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526954
4-N-benzyl-6-N-(4-bromo-2-fluorophenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22537712
N-benzyl-5-nitro-6-phenoxy-N-pyridin-2-ylpyrimidin-4-amine
CID 22537368
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 22533446) is 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is COc1ccc(Nc2ncnc(N(Cc3ccccc3)c3ccccn3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is BFRIFKAJLWEWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-32-19-12-10-18(11-13-19)27-22-21(29(30)31)23(26-16-25-22)28(20-9-5-6-14-24-20)15-17-7-3-2-4-8-17/h2-14,16H,15H2,1H3,(H,25,26,27).
What are the key properties of 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 428.45 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22533446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).