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

C20H26F6N4O5 — CID 118746974

IUPAC10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-5-17-15(18-6-1)20-7-4-16(12-20)11-19(8-9-21-13-16)10-14-2-3-14;2*3-2(4,5)1(6)7/h1,5-6,14H,2-4,7-13H2;2*(H,6,7)
InChIKeyAORABWKGBJVVSM-UHFFFAOYSA-N
MW516.44 g/mol
LogP2.68
Rot. Bonds3

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

10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746974) has the molecular formula C20H26F6N4O5 and a molecular weight of 516.44 g/mol. Its IUPAC name is 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746974
Molecular FormulaC20H26F6N4O5
Molecular Weight516.44 g/mol
Exact Mass516.18
IUPAC Name10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C16H24N4O.2C2HF3O2/c1-5-17-15(18-6-1)20-7-4-16(12-20)11-19(8-9-21-13-16)10-14-2-3-14;2*3-2(4,5)1(6)7/h1,5-6,14H,2-4,7-13H2;2*(H,6,7)
InChIKeyAORABWKGBJVVSM-UHFFFAOYSA-N
XLogP2.68
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746974) is 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(CC4CC4)C3)C2)nc1.
What is the InChIKey of 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AORABWKGBJVVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O.2C2HF3O2/c1-5-17-15(18-6-1)20-7-4-16(12-20)11-19(8-9-21-13-16)10-14-2-3-14;2*3-2(4,5)1(6)7/h1,5-6,14H,2-4,7-13H2;2*(H,6,7).
What are the key properties of 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclopropylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).