7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

C18H23F3N6O3 — CID 155855509

IUPAC7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-21-8-6-17-14(21)10-22-7-3-16(12-22)9-13(11-23-16)20-15-18-4-2-5-19-15;3-2(4,5)1(6)7/h2,4-6,8,13H,3,7,9-12H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyYSLXBYNKJVAWEX-UHFFFAOYSA-N
MW428.42 g/mol
LogP1.69
Rot. Bonds4

About 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid

7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 155855509) has the molecular formula C18H23F3N6O3 and a molecular weight of 428.42 g/mol. Its IUPAC name is 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID155855509
Molecular FormulaC18H23F3N6O3
Molecular Weight428.42 g/mol
Exact Mass428.18
IUPAC Name7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N6O.C2HF3O2/c1-21-8-6-17-14(21)10-22-7-3-16(12-22)9-13(11-23-16)20-15-18-4-2-5-19-15;3-2(4,5)1(6)7/h2,4-6,8,13H,3,7,9-12H2,1H3,(H,18,19,20);(H,6,7)
InChIKeyYSLXBYNKJVAWEX-UHFFFAOYSA-N
XLogP1.69
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743790
N-[[(3S,3aR,7aR)-5-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022517
N-(5-fluoropyrimidin-2-yl)-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 134075027
3-Imidazol-1-yl-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155823978
[3-(Pyrimidin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155828424
7-(oxan-4-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829275
N,7-di(pyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829319
7-[(1-methylpyrazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829383
N-[[7-[(3-methylimidazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155835576
N-tert-butyl-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 155836003
N-[[7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155836104

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid (CID 155855509) is 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC(Nc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YSLXBYNKJVAWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O.C2HF3O2/c1-21-8-6-17-14(21)10-22-7-3-16(12-22)9-13(11-23-16)20-15-18-4-2-5-19-15;3-2(4,5)1(6)7/h2,4-6,8,13H,3,7,9-12H2,1H3,(H,18,19,20);(H,6,7).
What are the key properties of 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid?
7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 428.42 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylimidazol-2-yl)methyl]-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).