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

C18H27F3N4O3 — CID 118742706

IUPAC1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCCN1CCCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-21-14-4-11-20-10-2-5-16(20)6-12-19(13-7-16)15-17-8-3-9-18-15;3-2(4,5)1(6)7/h3,8-9H,2,4-7,10-14H2,1H3;(H,6,7)
InChIKeyBUYVNHJGELWGRV-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.58
Rot. Bonds5

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

1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118742706) has the molecular formula C18H27F3N4O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118742706
Molecular FormulaC18H27F3N4O3
Molecular Weight404.43 g/mol
Exact Mass404.20
IUPAC Name1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCCCN1CCCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O.C2HF3O2/c1-21-14-4-11-20-10-2-5-16(20)6-12-19(13-7-16)15-17-8-3-9-18-15;3-2(4,5)1(6)7/h3,8-9H,2,4-7,10-14H2,1H3;(H,6,7)
InChIKeyBUYVNHJGELWGRV-UHFFFAOYSA-N
XLogP2.58
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118742706) is 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCCCN1CCCC12CCN(c1ncccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is BUYVNHJGELWGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.C2HF3O2/c1-21-14-4-11-20-10-2-5-16(20)6-12-19(13-7-16)15-17-8-3-9-18-15;3-2(4,5)1(6)7/h3,8-9H,2,4-7,10-14H2,1H3;(H,6,7).
What are the key properties of 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 404.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).