[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

C21H29F3N4O4 — CID 155839422

IUPAC[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CCN(C(=O)c3ccncn3)CC2)CC1COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-22-13-19(10-16(22)12-25-11-15-2-3-15)5-8-23(9-6-19)18(24)17-4-7-20-14-21-17;3-2(4,5)1(6)7/h4,7,14-16H,2-3,5-6,8-13H2,1H3;(H,6,7)
InChIKeyZHPMVWNMLKQYCP-UHFFFAOYSA-N
MW458.48 g/mol
LogP2.46
Rot. Bonds5

About [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid

[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155839422) has the molecular formula C21H29F3N4O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155839422
Molecular FormulaC21H29F3N4O4
Molecular Weight458.48 g/mol
Exact Mass458.21
IUPAC Name[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCN1CC2(CCN(C(=O)c3ccncn3)CC2)CC1COCC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4O2.C2HF3O2/c1-22-13-19(10-16(22)12-25-11-15-2-3-15)5-8-23(9-6-19)18(24)17-4-7-20-14-21-17;3-2(4,5)1(6)7/h4,7,14-16H,2-3,5-6,8-13H2,1H3;(H,6,7)
InChIKeyZHPMVWNMLKQYCP-UHFFFAOYSA-N
XLogP2.46
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155839422) is [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is CN1CC2(CCN(C(=O)c3ccncn3)CC2)CC1COCC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZHPMVWNMLKQYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.C2HF3O2/c1-22-13-19(10-16(22)12-25-11-15-2-3-15)5-8-23(9-6-19)18(24)17-4-7-20-14-21-17;3-2(4,5)1(6)7/h4,7,14-16H,2-3,5-6,8-13H2,1H3;(H,6,7).
What are the key properties of [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 458.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).