2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H22F6N6O4 — CID 118746159

IUPAC2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C16H20N6.2C2HF3O2/c1-4-16(12-21(10-1)14-17-6-2-7-18-14)5-11-22(13-16)15-19-8-3-9-20-15;2*3-2(4,5)1(6)7/h2-3,6-9H,1,4-5,10-13H2;2*(H,6,7)
InChIKeyDIIYWPBQOJLDBX-UHFFFAOYSA-N
MW524.42 g/mol
LogP3.03
Rot. Bonds2

About 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746159) has the molecular formula C20H22F6N6O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746159
Molecular FormulaC20H22F6N6O4
Molecular Weight524.42 g/mol
Exact Mass524.16
IUPAC Name2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(c4ncccn4)C3)C2)nc1
InChIInChI=1S/C16H20N6.2C2HF3O2/c1-4-16(12-21(10-1)14-17-6-2-7-18-14)5-11-22(13-16)15-19-8-3-9-20-15;2*3-2(4,5)1(6)7/h2-3,6-9H,1,4-5,10-13H2;2*(H,6,7)
InChIKeyDIIYWPBQOJLDBX-UHFFFAOYSA-N
XLogP3.03
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

9-Methyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742210
9-Propan-2-yl-2-[4-(trifluoromethyl)pyrimidin-2-yl]-2,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 118742211
9-(5-Fluoropyrimidin-2-yl)-2-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane
CID 118739498
2,9-Di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane
CID 118746160
3,3,3-Trifluoro-1-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)propan-1-one
CID 97450502
2-Ethyl-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 118742463
1-Ethyl-9-pyrimidin-2-yl-1,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742700
1-(3-Methoxypropyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742706
1-(2-Methoxyethyl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742720
8-[(1-Methylimidazol-2-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742739
N,N-dimethyl-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane-8-carboxamide;2,2,2-trifluoroacetic acid
CID 118743208
N,N-dimethyl-9-pyrimidin-2-yl-2,9-diazaspiro[4.5]decane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118743209

Frequently Asked Questions

What is the IUPAC name of 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746159) is 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCCC3(CCN(c4ncccn4)C3)C2)nc1.
What is the InChIKey of 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DIIYWPBQOJLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6.2C2HF3O2/c1-4-16(12-21(10-1)14-17-6-2-7-18-14)5-11-22(13-16)15-19-8-3-9-20-15;2*3-2(4,5)1(6)7/h2-3,6-9H,1,4-5,10-13H2;2*(H,6,7).
What are the key properties of 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 524.42 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-di(pyrimidin-2-yl)-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).