4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide

C25H32N6O2 — CID 163467926

IUPAC4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide
SMILESNCC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[NH+]([O-])O)CC1
InChIInChI=1S/C25H32N6O2/c26-14-18-10-12-19(13-11-18)15-27-24-23(31(32)33)17-29-25(30-24)28-16-21-8-4-5-9-22(21)20-6-2-1-3-7-20/h1-9,17-19,31-32H,10-16,26H2,(H2,27,28,29,30)
InChIKeyBUEPZGJWCMEBPD-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.34
Rot. Bonds9

About 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide

4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide (PubChem CID 163467926) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide.

Molecular Properties

Compound Name4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide
PubChem CID163467926
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide
SMILESNCC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[NH+]([O-])O)CC1
InChIInChI=1S/C25H32N6O2/c26-14-18-10-12-19(13-11-18)15-27-24-23(31(32)33)17-29-25(30-24)28-16-21-8-4-5-9-22(21)20-6-2-1-3-7-20/h1-9,17-19,31-32H,10-16,26H2,(H2,27,28,29,30)
InChIKeyBUEPZGJWCMEBPD-UHFFFAOYSA-N
XLogP3.34
TPSA123.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[[4-[(4-aminocyclohexyl)methylamino]-5-phenylpyrimidin-2-yl]amino]methyl]phenol
CID 71052353
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
N-[2-[(2-chlorophenyl)methylamino]-4-[[4-[(dimethylamino)methyl]cyclohexyl]methylamino]pyrimidin-5-yl]-N-oxidohydroxylamine
CID 163685019
oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
CID 71043133
cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate
CID 71043132
3-[3-[[[4-[[4-(hydroxymethyl)cyclohexyl]methylamino]-5-(oxidoamino)pyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzaldehyde
CID 143499009
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
CID 10250159
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
N-[(2-phenylphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 155181758
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755
3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide
CID 71472331

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide?
The IUPAC name of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide (CID 163467926) is 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide.
What is the SMILES notation for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide?
The canonical SMILES for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide is NCC1CCC(CNc2nc(NCc3ccccc3-c3ccccc3)ncc2[NH+]([O-])O)CC1.
What is the InChIKey of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide?
The InChIKey is BUEPZGJWCMEBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c26-14-18-10-12-19(13-11-18)15-27-24-23(31(32)33)17-29-25(30-24)28-16-21-8-4-5-9-22(21)20-6-2-1-3-7-20/h1-9,17-19,31-32H,10-16,26H2,(H2,27,28,29,30).
What are the key properties of 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide?
4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide has a molecular weight of 448.57 g/mol, XLogP of 3.34, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)cyclohexyl]methylamino]-N-hydroxy-2-[(2-phenylphenyl)methylamino]pyrimidin-5-amine oxide is sourced from PubChem (CID 163467926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).