8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H25F3N6O2 — CID 118742729

IUPAC8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCC2(CCCN2c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-21-14-18-12-15(21)13-22-10-5-17(6-11-22)4-2-9-23(17)16-19-7-3-8-20-16;3-2(4,5)1(6)7/h3,7-8,12,14H,2,4-6,9-11,13H2,1H3;(H,6,7)
InChIKeyQGERZAXIWGSXNW-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.48
Rot. Bonds3

About 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742729) has the molecular formula C19H25F3N6O2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742729
Molecular FormulaC19H25F3N6O2
Molecular Weight426.44 g/mol
Exact Mass426.20
IUPAC Name8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CN1CCC2(CCCN2c2ncccn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6.C2HF3O2/c1-21-14-18-12-15(21)13-22-10-5-17(6-11-22)4-2-9-23(17)16-19-7-3-8-20-16;3-2(4,5)1(6)7/h3,7-8,12,14H,2,4-6,9-11,13H2,1H3;(H,6,7)
InChIKeyQGERZAXIWGSXNW-UHFFFAOYSA-N
XLogP2.48
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742729) is 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cncc1CN1CCC2(CCCN2c2ncccn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is QGERZAXIWGSXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6.C2HF3O2/c1-21-14-18-12-15(21)13-22-10-5-17(6-11-22)4-2-9-23(17)16-19-7-3-8-20-16;3-2(4,5)1(6)7/h3,7-8,12,14H,2,4-6,9-11,13H2,1H3;(H,6,7).
What are the key properties of 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).