9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C19H23F3N6O4 — CID 118745086

IUPAC9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-21-7-4-20-15(21)10-22-5-2-17(3-6-22)12-23(16(24)11-25-17)14-8-18-13-19-9-14;3-2(4,5)1(6)7/h4,7-9,13H,2-3,5-6,10-12H2,1H3;(H,6,7)
InChIKeyROXZQLAZUXEVRB-UHFFFAOYSA-N
MW456.43 g/mol
LogP1.24
Rot. Bonds3

About 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745086) has the molecular formula C19H23F3N6O4 and a molecular weight of 456.43 g/mol. Its IUPAC name is 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118745086
Molecular FormulaC19H23F3N6O4
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1ccnc1CN1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N6O2.C2HF3O2/c1-21-7-4-20-15(21)10-22-5-2-17(3-6-22)12-23(16(24)11-25-17)14-8-18-13-19-9-14;3-2(4,5)1(6)7/h4,7-9,13H,2-3,5-6,10-12H2,1H3;(H,6,7)
InChIKeyROXZQLAZUXEVRB-UHFFFAOYSA-N
XLogP1.24
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118745086) is 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cn1ccnc1CN1CCC2(CC1)CN(c1cncnc1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is ROXZQLAZUXEVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2.C2HF3O2/c1-21-7-4-20-15(21)10-22-5-2-17(3-6-22)12-23(16(24)11-25-17)14-8-18-13-19-9-14;3-2(4,5)1(6)7/h4,7-9,13H,2-3,5-6,10-12H2,1H3;(H,6,7).
What are the key properties of 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.43 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylimidazol-2-yl)methyl]-4-pyrimidin-5-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).