(5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

C17H22F6N4O5 — CID 155843450

IUPAC(5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-17-7-4-13(10-17)9-11(3-8-18-13)16-12-14-5-2-6-15-12;2*3-2(4,5)1(6)7/h2,5-6,11H,3-4,7-10H2,1H3,(H,14,15,16);2*(H,6,7)/t11-,13-;;/m1../s1
InChIKeyWGDWJLRELJKALE-IZUPTLQPSA-N
MW476.37 g/mol
LogP2.41
Rot. Bonds2

About (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)

(5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843450) has the molecular formula C17H22F6N4O5 and a molecular weight of 476.37 g/mol. Its IUPAC name is (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843450
Molecular FormulaC17H22F6N4O5
Molecular Weight476.37 g/mol
Exact Mass476.15
IUPAC Name(5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-17-7-4-13(10-17)9-11(3-8-18-13)16-12-14-5-2-6-15-12;2*3-2(4,5)1(6)7/h2,5-6,11H,3-4,7-10H2,1H3,(H,14,15,16);2*(H,6,7)/t11-,13-;;/m1../s1
InChIKeyWGDWJLRELJKALE-IZUPTLQPSA-N
XLogP2.41
TPSA124.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

8-ethyl-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 118739784
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
8-[(5-methyl-1H-imidazol-4-yl)methyl]-N-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118743790
8-(Cyclopropylmethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746090
8-(2-Methoxyethyl)-3-(methoxymethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746393
N-[[(3aR,4R,7aS)-2-(2-methoxyethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021366
2-[(3R,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489729
2-[(3R,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 97489730
2-[(3S,5R)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 124521973
2-[(3S,5S)-3-[(5-fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 124521974
2-[3-[(5-Fluoropyrimidin-2-yl)amino]-1-oxa-9-azaspiro[4.5]decan-9-yl]acetic acid
CID 131649705

Frequently Asked Questions

What is the IUPAC name of (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) (CID 155843450) is (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is CN1CC[C@@]2(C[C@H](Nc3ncccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WGDWJLRELJKALE-IZUPTLQPSA-N. The full InChI is InChI=1S/C13H20N4O.2C2HF3O2/c1-17-7-4-13(10-17)9-11(3-8-18-13)16-12-14-5-2-6-15-12;2*3-2(4,5)1(6)7/h2,5-6,11H,3-4,7-10H2,1H3,(H,14,15,16);2*(H,6,7)/t11-,13-;;/m1../s1.
What are the key properties of (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)?
(5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 476.37 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-2-methyl-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).