N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C15H18F3N5O4 — CID 155864626

IUPACN-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C1=NOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5O2.C2HF3O2/c1-14-11(19)10-8-13(20-17-10)4-2-7-18(9-13)12-15-5-3-6-16-12;3-2(4,5)1(6)7/h3,5-6H,2,4,7-9H2,1H3,(H,14,19);(H,6,7)
InChIKeyMYJFTFHZJHJGIR-UHFFFAOYSA-N
MW389.33 g/mol
LogP0.97
Rot. Bonds2

About N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155864626) has the molecular formula C15H18F3N5O4 and a molecular weight of 389.33 g/mol. Its IUPAC name is N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155864626
Molecular FormulaC15H18F3N5O4
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC NameN-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C1=NOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H17N5O2.C2HF3O2/c1-14-11(19)10-8-13(20-17-10)4-2-7-18(9-13)12-15-5-3-6-16-12;3-2(4,5)1(6)7/h3,5-6H,2,4,7-9H2,1H3,(H,14,19);(H,6,7)
InChIKeyMYJFTFHZJHJGIR-UHFFFAOYSA-N
XLogP0.97
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155864626) is N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)C1=NOC2(CCCN(c3ncccn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MYJFTFHZJHJGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2.C2HF3O2/c1-14-11(19)10-8-13(20-17-10)4-2-7-18(9-13)12-15-5-3-6-16-12;3-2(4,5)1(6)7/h3,5-6H,2,4,7-9H2,1H3,(H,14,19);(H,6,7).
What are the key properties of N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 389.33 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-9-pyrimidin-2-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).