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

C21H26F6N6O5 — CID 155825208

IUPAC2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-21-8-6-18-15(21)11-22-7-3-17(12-22)13-23(9-10-24-14-17)16-19-4-2-5-20-16;2*3-2(4,5)1(6)7/h2,4-6,8H,3,7,9-14H2,1H3;2*(H,6,7)
InChIKeySMXMBVXMWKWZOO-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.21
Rot. Bonds3

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

2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825208) has the molecular formula C21H26F6N6O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825208
Molecular FormulaC21H26F6N6O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC Name2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CN1CCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-21-8-6-18-15(21)11-22-7-3-17(12-22)13-23(9-10-24-14-17)16-19-4-2-5-20-16;2*3-2(4,5)1(6)7/h2,4-6,8H,3,7,9-14H2,1H3;2*(H,6,7)
InChIKeySMXMBVXMWKWZOO-UHFFFAOYSA-N
XLogP2.21
TPSA133.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(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
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
3-Methyl-11-pyrimidin-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 155836484

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CCC2(COCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SMXMBVXMWKWZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2C2HF3O2/c1-21-8-6-18-15(21)11-22-7-3-17(12-22)13-23(9-10-24-14-17)16-19-4-2-5-20-16;2*3-2(4,5)1(6)7/h2,4-6,8H,3,7,9-14H2,1H3;2*(H,6,7).
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl]-10-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).