10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

C23H27F9N6O7 — CID 155836910

IUPAC10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.3C2HF3O2/c1-21-8-6-18-15(21)11-22-9-10-24-14-17(12-22)3-7-23(13-17)16-19-4-2-5-20-16;3*3-2(4,5)1(6)7/h2,4-6,8H,3,7,9-14H2,1H3;3*(H,6,7)
InChIKeyHLACEHFZLVPIEM-UHFFFAOYSA-N
MW670.49 g/mol
LogP2.84
Rot. Bonds3

About 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155836910) has the molecular formula C23H27F9N6O7 and a molecular weight of 670.49 g/mol. Its IUPAC name is 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155836910
Molecular FormulaC23H27F9N6O7
Molecular Weight670.49 g/mol
Exact Mass670.18
IUPAC Name10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.3C2HF3O2/c1-21-8-6-18-15(21)11-22-9-10-24-14-17(12-22)3-7-23(13-17)16-19-4-2-5-20-16;3*3-2(4,5)1(6)7/h2,4-6,8H,3,7,9-14H2,1H3;3*(H,6,7)
InChIKeyHLACEHFZLVPIEM-UHFFFAOYSA-N
XLogP2.84
TPSA171.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.49
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-Ethoxy-1-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743211
3-(Methoxymethyl)-8-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118743451
N,N-dimethyl-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane-10-carboxamide;2,2,2-trifluoroacetic acid
CID 118744054
10-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746904
10-(Cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746974
10-(5-Fluoropyrimidin-2-yl)-2-[(1-methylimidazol-2-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecane
CID 134070746
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
2-[(1-Methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155825208
Morpholin-4-yl-(2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827827
2-(Oxan-4-yl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829197
2-(2-Methoxyethyl)-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155833415
N-[[7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 155836104

Frequently Asked Questions

What is the IUPAC name of 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155836910) is 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCOCC2(CCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is HLACEHFZLVPIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.3C2HF3O2/c1-21-8-6-18-15(21)11-22-9-10-24-14-17(12-22)3-7-23(13-17)16-19-4-2-5-20-16;3*3-2(4,5)1(6)7/h2,4-6,8H,3,7,9-14H2,1H3;3*(H,6,7).
What are the key properties of 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 670.49 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).