2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid

C18H26F3N5O4 — CID 118745071

IUPAC2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-19(2)12-14(22)20-8-4-16(5-9-20)13-21(10-11-23-16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyNSWCNZVCEWWQDT-UHFFFAOYSA-N
MW433.43 g/mol
LogP0.87
Rot. Bonds3

About 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid

2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118745071) has the molecular formula C18H26F3N5O4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID118745071
Molecular FormulaC18H26F3N5O4
Molecular Weight433.43 g/mol
Exact Mass433.19
IUPAC Name2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N5O2.C2HF3O2/c1-19(2)12-14(22)20-8-4-16(5-9-20)13-21(10-11-23-16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7H,4-5,8-13H2,1-2H3;(H,6,7)
InChIKeyNSWCNZVCEWWQDT-UHFFFAOYSA-N
XLogP0.87
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid (CID 118745071) is 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1CCC2(CC1)CN(c1ncccn1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NSWCNZVCEWWQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.C2HF3O2/c1-19(2)12-14(22)20-8-4-16(5-9-20)13-21(10-11-23-16)15-17-6-3-7-18-15;3-2(4,5)1(6)7/h3,6-7H,4-5,8-13H2,1-2H3;(H,6,7).
What are the key properties of 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 433.43 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).