11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C19H27F3N4O3 — CID 118743549

IUPAC11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(COCCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-5-17(13-21(8-1)16-18-6-2-7-19-16)12-20(9-10-22-14-17)11-15-3-4-15;3-2(4,5)1(6)7/h2,6-7,15H,1,3-5,8-14H2;(H,6,7)
InChIKeyDQLGRVYMBRZVQG-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.44
Rot. Bonds3

About 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118743549) has the molecular formula C19H27F3N4O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118743549
Molecular FormulaC19H27F3N4O3
Molecular Weight416.44 g/mol
Exact Mass416.20
IUPAC Name11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCC3(COCCN(CC4CC4)C3)C2)nc1
InChIInChI=1S/C17H26N4O.C2HF3O2/c1-5-17(13-21(8-1)16-18-6-2-7-19-16)12-20(9-10-22-14-17)11-15-3-4-15;3-2(4,5)1(6)7/h2,6-7,15H,1,3-5,8-14H2;(H,6,7)
InChIKeyDQLGRVYMBRZVQG-UHFFFAOYSA-N
XLogP2.44
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118743549) is 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCCC3(COCCN(CC4CC4)C3)C2)nc1.
What is the InChIKey of 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is DQLGRVYMBRZVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O.C2HF3O2/c1-5-17(13-21(8-1)16-18-6-2-7-19-16)12-20(9-10-22-14-17)11-15-3-4-15;3-2(4,5)1(6)7/h2,6-7,15H,1,3-5,8-14H2;(H,6,7).
What are the key properties of 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(cyclopropylmethyl)-2-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).