1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine

C18H21F3N6O — CID 163857816

IUPAC1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine
SMILESC[C@@H](/N=C/c1ncc(-c2nccc(N3CCC4(CC3)COC4)n2)[nH]1)C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-12(18(19,20)21)23-9-14-24-8-13(25-14)16-22-5-2-15(26-16)27-6-3-17(4-7-27)10-28-11-17/h2,5,8-9,12H,3-4,6-7,10-11H2,1H3,(H,24,25)/b23-9+/t12-/m1/s1
InChIKeyOZVWXBCEDMAMMA-JUWYGBDMSA-N
MW394.40 g/mol
LogP2.85
Rot. Bonds4

About 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine

1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine (PubChem CID 163857816) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine.

Molecular Properties

Compound Name1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine
PubChem CID163857816
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine
SMILESC[C@@H](/N=C/c1ncc(-c2nccc(N3CCC4(CC3)COC4)n2)[nH]1)C(F)(F)F
InChIInChI=1S/C18H21F3N6O/c1-12(18(19,20)21)23-9-14-24-8-13(25-14)16-22-5-2-15(26-16)27-6-3-17(4-7-27)10-28-11-17/h2,5,8-9,12H,3-4,6-7,10-11H2,1H3,(H,24,25)/b23-9+/t12-/m1/s1
InChIKeyOZVWXBCEDMAMMA-JUWYGBDMSA-N
XLogP2.85
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine with MolForge

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Related Compounds

2-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrimidine
CID 72119933
N'-(5-methyl-1H-imidazol-2-yl)-3-[2-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]ethoxy]propanimidamide
CID 56613785
7-[2-[6-(Trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2-oxa-7-azaspiro[3.5]nonane
CID 139358722
2-[2-[2-[1-(2,2,2-trifluoroethyl)piperidin-3-yl]ethyl]-1H-imidazol-5-yl]pyrimidine
CID 152569191
2-[2-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]-1H-imidazol-5-yl]pyrimidine
CID 172797105
2-[[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]pyrimidin-4-amine
CID 128995129
2-[[(3R)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]pyrimidin-4-amine
CID 129479527
2-[[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methyl]pyrimidin-4-amine
CID 129479528
4-fluoro-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrimidine
CID 132397284
6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 166260362
N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-N-[2-(oxan-4-yl)ethyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 167788020
1-[1-(5-methyl-1H-imidazol-2-yl)cyclobutyl]-3-[2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]urea
CID 167854627

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine?
The IUPAC name of 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine (CID 163857816) is 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine.
What is the SMILES notation for 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine?
The canonical SMILES for 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine is C[C@@H](/N=C/c1ncc(-c2nccc(N3CCC4(CC3)COC4)n2)[nH]1)C(F)(F)F.
What is the InChIKey of 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine?
The InChIKey is OZVWXBCEDMAMMA-JUWYGBDMSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-12(18(19,20)21)23-9-14-24-8-13(25-14)16-22-5-2-15(26-16)27-6-3-17(4-7-27)10-28-11-17/h2,5,8-9,12H,3-4,6-7,10-11H2,1H3,(H,24,25)/b23-9+/t12-/m1/s1.
What are the key properties of 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine?
1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine has a molecular weight of 394.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)pyrimidin-2-yl]-1H-imidazol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]methanimine is sourced from PubChem (CID 163857816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).