2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155837930

IUPAC2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCN(c3ncccn3)CC2)C(COC)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-3-19-12-16(13(11-22-2)14(19)21)5-9-20(10-6-16)15-17-7-4-8-18-15;3-2(4,5)1(6)7/h4,7-8,13H,3,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyOZFMOACCUVANNJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.82
Rot. Bonds4

About 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid

2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155837930) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155837930
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC Name2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
SMILESCCN1CC2(CCN(c3ncccn3)CC2)C(COC)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-3-19-12-16(13(11-22-2)14(19)21)5-9-20(10-6-16)15-17-7-4-8-18-15;3-2(4,5)1(6)7/h4,7-8,13H,3,5-6,9-12H2,1-2H3;(H,6,7)
InChIKeyOZFMOACCUVANNJ-UHFFFAOYSA-N
XLogP1.82
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-Methoxyethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742449
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
2,5-Dihydropyrrol-1-yl-[2-(5-fluoropyrimidin-2-yl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 118742782
N,N-dimethyl-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118743208
N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743209
2-Methoxy-1-[3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743458
2-(Cyclopropylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118744014
Oxolan-3-yl-(4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 118745075
8-(Oxolan-3-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745293
2-(Oxolan-3-ylmethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745493
8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
(4R,4aS,8aR)-N,N-dimethyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127021733

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid (CID 155837930) is 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is CCN1CC2(CCN(c3ncccn3)CC2)C(COC)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is OZFMOACCUVANNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-3-19-12-16(13(11-22-2)14(19)21)5-9-20(10-6-16)15-17-7-4-8-18-15;3-2(4,5)1(6)7/h4,7-8,13H,3,5-6,9-12H2,1-2H3;(H,6,7).
What are the key properties of 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid?
2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(methoxymethyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).