6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

C26H28N6O2 — CID 22525817

IUPAC6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NC23CC4CC(CC(C4)C2)C3)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C26H28N6O2/c33-32(34)23-24(30-26-13-19-10-20(14-26)12-21(11-19)15-26)28-17-29-25(23)31(22-8-4-5-9-27-22)16-18-6-2-1-3-7-18/h1-9,17,19-21H,10-16H2,(H,28,29,30)
InChIKeyCODQVFINJPROPI-UHFFFAOYSA-N
MW456.55 g/mol
LogP5.50
Rot. Bonds7

About 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine

6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (PubChem CID 22525817) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
PubChem CID22525817
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NC23CC4CC(CC(C4)C2)C3)ncnc1N(Cc1ccccc1)c1ccccn1
InChIInChI=1S/C26H28N6O2/c33-32(34)23-24(30-26-13-19-10-20(14-26)12-21(11-19)15-26)28-17-29-25(23)31(22-8-4-5-9-27-22)16-18-6-2-1-3-7-18/h1-9,17,19-21H,10-16H2,(H,28,29,30)
InChIKeyCODQVFINJPROPI-UHFFFAOYSA-N
XLogP5.50
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
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'}

Analyze 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine with MolForge

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Related Compounds

N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
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-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
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
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
4-N-benzyl-6-N-(4-methoxyphenyl)-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 22533446
4-N-benzyl-6-N,6-N-diethyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23488803
N-benzyl-5-nitro-N-pyridin-2-yl-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrimidin-4-amine
CID 23492881
4-N-benzyl-6-N-ethyl-5-nitro-6-N-phenyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23478331
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

Frequently Asked Questions

What is the IUPAC name of 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine (CID 22525817) is 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is O=[N+]([O-])c1c(NC23CC4CC(CC(C4)C2)C3)ncnc1N(Cc1ccccc1)c1ccccn1.
What is the InChIKey of 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
The InChIKey is CODQVFINJPROPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c33-32(34)23-24(30-26-13-19-10-20(14-26)12-21(11-19)15-26)28-17-29-25(23)31(22-8-4-5-9-27-22)16-18-6-2-1-3-7-18/h1-9,17,19-21H,10-16H2,(H,28,29,30).
What are the key properties of 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine?
6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine has a molecular weight of 456.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1-adamantyl)-4-N-benzyl-5-nitro-4-N-pyridin-2-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 22525817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).