N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine

C23H24N4O3 — CID 22534595

IUPACN-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1OC1CCCCC1
InChIInChI=1S/C23H24N4O3/c28-27(29)21-22(24-16-25-23(21)30-19-14-8-3-9-15-19)26-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,19-20H,3,8-9,14-15H2,(H,24,25,26)
InChIKeyUPJDTBVXHUFBGA-UHFFFAOYSA-N
MW404.47 g/mol
LogP5.30
Rot. Bonds7

About N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine

N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine (PubChem CID 22534595) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
PubChem CID22534595
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC NameN-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1OC1CCCCC1
InChIInChI=1S/C23H24N4O3/c28-27(29)21-22(24-16-25-23(21)30-19-14-8-3-9-15-19)26-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,19-20H,3,8-9,14-15H2,(H,24,25,26)
InChIKeyUPJDTBVXHUFBGA-UHFFFAOYSA-N
XLogP5.30
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(6-cyclohexyloxy-5-nitropyrimidin-4-yl)-2-phenylhydrazine
CID 22526760
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246
N-[(2-chlorophenyl)methyl]-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22538961
N-tert-butyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23478844
6-cyclohexyloxy-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527631
4-(4-benzhydrylpiperazin-1-yl)-6-cyclohexyloxy-5-nitropyrimidine
CID 23491680
6-cyclohexyloxy-N-(2-ethoxyphenyl)-5-nitropyrimidin-4-amine
CID 22539024
4-cyclohexyloxy-5-nitro-6-phenylsulfanylpyrimidine
CID 22534102
6-cyclohexyloxy-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525692
N-(5-bromo-2-pyridinyl)-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22531392
methyl 4-[(6-cyclohexyloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 22533794
N-benzhydryl-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23493844

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine (CID 22534595) is N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NC(c2ccccc2)c2ccccc2)ncnc1OC1CCCCC1.
What is the InChIKey of N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
The InChIKey is UPJDTBVXHUFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-27(29)21-22(24-16-25-23(21)30-19-14-8-3-9-15-19)26-20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,19-20H,3,8-9,14-15H2,(H,24,25,26).
What are the key properties of N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine?
N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine has a molecular weight of 404.47 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-6-cyclohexyloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22534595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).