4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine

C19H24N6O2 — CID 89276651

IUPAC4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine
SMILESCCOOC[C@@H]1CCCC[C@@H]1Nc1nccc(-n2nnc3ccccc32)n1
InChIInChI=1S/C19H24N6O2/c1-2-26-27-13-14-7-3-4-8-15(14)21-19-20-12-11-18(22-19)25-17-10-6-5-9-16(17)23-24-25/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3,(H,20,21,22)/t14-,15-/m0/s1
InChIKeyYMZCWTVZSSGLBK-GJZGRUSLSA-N
MW368.44 g/mol
LogP3.15
Rot. Bonds7

About 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine

4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine (PubChem CID 89276651) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine
PubChem CID89276651
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine
SMILESCCOOC[C@@H]1CCCC[C@@H]1Nc1nccc(-n2nnc3ccccc32)n1
InChIInChI=1S/C19H24N6O2/c1-2-26-27-13-14-7-3-4-8-15(14)21-19-20-12-11-18(22-19)25-17-10-6-5-9-16(17)23-24-25/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3,(H,20,21,22)/t14-,15-/m0/s1
InChIKeyYMZCWTVZSSGLBK-GJZGRUSLSA-N
XLogP3.15
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 68872202
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 59718950
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
CID 66696899
4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
CID 66696890
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
CID 24823664
4-(benzotriazol-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 59718934
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]benzotriazole
CID 59718933
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 24823662
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 59718952
N-(2-ethylcyclohexyl)-4-methoxypyrimidin-2-amine
CID 112684653
N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
CID 159438353

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine?
The IUPAC name of 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine (CID 89276651) is 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine is CCOOC[C@@H]1CCCC[C@@H]1Nc1nccc(-n2nnc3ccccc32)n1.
What is the InChIKey of 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine?
The InChIKey is YMZCWTVZSSGLBK-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-2-26-27-13-14-7-3-4-8-15(14)21-19-20-12-11-18(22-19)25-17-10-6-5-9-16(17)23-24-25/h5-6,9-12,14-15H,2-4,7-8,13H2,1H3,(H,20,21,22)/t14-,15-/m0/s1.
What are the key properties of 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine?
4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine has a molecular weight of 368.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 89276651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).