1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid

C17H24F3N5O4 — CID 155828949

IUPAC1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2.C2HF3O2/c1-19(2)14(21)18-12-4-9-22-15(10-12)5-8-20(11-15)13-16-6-3-7-17-13;3-2(4,5)1(6)7/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,18,21);(H,6,7)/t12-,15+;/m0./s1
InChIKeyKZRWGPCGSUQAIO-SBKWZQTDSA-N
MW419.40 g/mol
LogP1.51
Rot. Bonds2

About 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155828949) has the molecular formula C17H24F3N5O4 and a molecular weight of 419.40 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID155828949
Molecular FormulaC17H24F3N5O4
Molecular Weight419.40 g/mol
Exact Mass419.18
IUPAC Name1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)N[C@H]1CCO[C@]2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N5O2.C2HF3O2/c1-19(2)14(21)18-12-4-9-22-15(10-12)5-8-20(11-15)13-16-6-3-7-17-13;3-2(4,5)1(6)7/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,18,21);(H,6,7)/t12-,15+;/m0./s1
InChIKeyKZRWGPCGSUQAIO-SBKWZQTDSA-N
XLogP1.51
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
N-methyl-2-[(8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl)oxy]acetamide;2,2,2-trifluoroacetic acid
CID 118742869
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
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
N-[(4aS,8R,8aS)-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127023285
2,2,2-trifluoroethyl (2R,3S)-3-amino-4-(methylaminomethyl)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 166853983
(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97489496
(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97489498
(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97489499
(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97489500
3-[(5-fluoropyrimidin-2-yl)amino]-N-propan-2-yl-1-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 131646557
(3,3-Difluorocyclobutyl)-[4-(pyrimidin-2-ylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 131685902

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid (CID 155828949) is 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is CN(C)C(=O)N[C@H]1CCO[C@]2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is KZRWGPCGSUQAIO-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H23N5O2.C2HF3O2/c1-19(2)14(21)18-12-4-9-22-15(10-12)5-8-20(11-15)13-16-6-3-7-17-13;3-2(4,5)1(6)7/h3,6-7,12H,4-5,8-11H2,1-2H3,(H,18,21);(H,6,7)/t12-,15+;/m0./s1.
What are the key properties of 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(5R,9S)-2-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).