5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C17H22F6N4O5 — CID 155836972

IUPAC5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(NCCC2CCOC23CNC3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-10-6-16-12(17-7-10)15-4-2-11-3-5-18-13(11)8-14-9-13;2*3-2(4,5)1(6)7/h6-7,11,14H,2-5,8-9H2,1H3,(H,15,16,17);2*(H,6,7)
InChIKeyXBBWIKUNEDISGU-UHFFFAOYSA-N
MW476.37 g/mol
LogP2.23
Rot. Bonds4

About 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836972) has the molecular formula C17H22F6N4O5 and a molecular weight of 476.37 g/mol. Its IUPAC name is 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836972
Molecular FormulaC17H22F6N4O5
Molecular Weight476.37 g/mol
Exact Mass476.15
IUPAC Name5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(NCCC2CCOC23CNC3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H20N4O.2C2HF3O2/c1-10-6-16-12(17-7-10)15-4-2-11-3-5-18-13(11)8-14-9-13;2*3-2(4,5)1(6)7/h6-7,11,14H,2-5,8-9H2,1H3,(H,15,16,17);2*(H,6,7)
InChIKeyXBBWIKUNEDISGU-UHFFFAOYSA-N
XLogP2.23
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-5-methylpyrimidin-2-amine
CID 133144251
5-methyl-N-[2-[2-[(1-propan-2-ylpyrazol-4-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155823443
5-methyl-N-[2-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827877
[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830606
9-(cyclopropylmethyl)-N-(5-fluoropyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155831630
N,N-dimethyl-8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 155832696
N-[2-[2-(5-fluoropyrimidin-2-yl)-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155833007
(5R,9R)-N-(5-methylpyrimidin-2-yl)-2-(oxan-4-ylmethyl)-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155833209
[8-[2-[(5-Methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834960
2-(5-Fluoropyrimidin-2-yl)-8-(oxan-4-ylmethoxymethyl)-5-oxa-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155840784
N-(5-fluoropyrimidin-2-yl)-9-(oxan-4-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155840988
N-[2-(2-ethylsulfonyl-5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]-5-methylpyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155842825

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 155836972) is 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(NCCC2CCOC23CNC3)nc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XBBWIKUNEDISGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O.2C2HF3O2/c1-10-6-16-12(17-7-10)15-4-2-11-3-5-18-13(11)8-14-9-13;2*3-2(4,5)1(6)7/h6-7,11,14H,2-5,8-9H2,1H3,(H,15,16,17);2*(H,6,7).
What are the key properties of 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 476.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(5-oxa-2-azaspiro[3.4]octan-8-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).