8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C19H23F3N6O3 — CID 118745083

IUPAC8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CCN(c1cncnc1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-21-9-5-20-15(21)12-22-6-2-17(3-7-22)4-8-23(16(17)24)14-10-18-13-19-11-14;3-2(4,5)1(6)7/h5,9-11,13H,2-4,6-8,12H2,1H3;(H,6,7)
InChIKeyCIGPBWUKUUBRGZ-UHFFFAOYSA-N
MW440.43 g/mol
LogP1.86
Rot. Bonds3

About 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745083) has the molecular formula C19H23F3N6O3 and a molecular weight of 440.43 g/mol. Its IUPAC name is 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745083
Molecular FormulaC19H23F3N6O3
Molecular Weight440.43 g/mol
Exact Mass440.18
IUPAC Name8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CCN(c1cncnc1)C2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O.C2HF3O2/c1-21-9-5-20-15(21)12-22-6-2-17(3-7-22)4-8-23(16(17)24)14-10-18-13-19-11-14;3-2(4,5)1(6)7/h5,9-11,13H,2-4,6-8,12H2,1H3;(H,6,7)
InChIKeyCIGPBWUKUUBRGZ-UHFFFAOYSA-N
XLogP1.86
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118745083) is 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)CCN(c1cncnc1)C2=O.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is CIGPBWUKUUBRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O.C2HF3O2/c1-21-9-5-20-15(21)12-22-6-2-17(3-7-22)4-8-23(16(17)24)14-10-18-13-19-11-14;3-2(4,5)1(6)7/h5,9-11,13H,2-4,6-8,12H2,1H3;(H,6,7).
What are the key properties of 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 440.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).