[8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

C23H31F3N4O4 — CID 155850284

IUPAC[8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ncccn1)N1CC2(CC(COCC3CC3)CCN2CC2CC2)C1
InChIInChI=1S/C21H30N4O2.C2HF3O2/c26-20(19-22-7-1-8-23-19)24-14-21(15-24)10-18(13-27-12-17-4-5-17)6-9-25(21)11-16-2-3-16;3-2(4,5)1(6)7/h1,7-8,16-18H,2-6,9-15H2;(H,6,7)
InChIKeyPUEPMRJGOMDTSA-UHFFFAOYSA-N
MW484.52 g/mol
LogP2.85
Rot. Bonds7

About [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid

[8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155850284) has the molecular formula C23H31F3N4O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155850284
Molecular FormulaC23H31F3N4O4
Molecular Weight484.52 g/mol
Exact Mass484.23
IUPAC Name[8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ncccn1)N1CC2(CC(COCC3CC3)CCN2CC2CC2)C1
InChIInChI=1S/C21H30N4O2.C2HF3O2/c26-20(19-22-7-1-8-23-19)24-14-21(15-24)10-18(13-27-12-17-4-5-17)6-9-25(21)11-16-2-3-16;3-2(4,5)1(6)7/h1,7-8,16-18H,2-6,9-15H2;(H,6,7)
InChIKeyPUEPMRJGOMDTSA-UHFFFAOYSA-N
XLogP2.85
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155850284) is [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ncccn1)N1CC2(CC(COCC3CC3)CCN2CC2CC2)C1.
What is the InChIKey of [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PUEPMRJGOMDTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.C2HF3O2/c26-20(19-22-7-1-8-23-19)24-14-21(15-24)10-18(13-27-12-17-4-5-17)6-9-25(21)11-16-2-3-16;3-2(4,5)1(6)7/h1,7-8,16-18H,2-6,9-15H2;(H,6,7).
What are the key properties of [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 484.52 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(cyclopropylmethoxymethyl)-5-(cyclopropylmethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-pyrimidin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).