[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

C18H16BrF3N4O3 — CID 150655820

IUPAC[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(NCc2cc(Br)cc(OC(F)(F)F)c2)nc1)N1CCC12COC2
InChIInChI=1S/C18H16BrF3N4O3/c19-13-3-11(4-14(5-13)29-18(20,21)22)6-23-16-24-7-12(8-25-16)15(27)26-2-1-17(26)9-28-10-17/h3-5,7-8H,1-2,6,9-10H2,(H,23,24,25)
InChIKeyJCVHRDVURVTERA-UHFFFAOYSA-N
MW473.25 g/mol
LogP3.36
Rot. Bonds5

About [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone

[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (PubChem CID 150655820) has the molecular formula C18H16BrF3N4O3 and a molecular weight of 473.25 g/mol. Its IUPAC name is [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.

Molecular Properties

Compound Name[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
PubChem CID150655820
Molecular FormulaC18H16BrF3N4O3
Molecular Weight473.25 g/mol
Exact Mass472.04
IUPAC Name[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
SMILESO=C(c1cnc(NCc2cc(Br)cc(OC(F)(F)F)c2)nc1)N1CCC12COC2
InChIInChI=1S/C18H16BrF3N4O3/c19-13-3-11(4-14(5-13)29-18(20,21)22)6-23-16-24-7-12(8-25-16)15(27)26-2-1-17(26)9-28-10-17/h3-5,7-8H,1-2,6,9-10H2,(H,23,24,25)
InChIKeyJCVHRDVURVTERA-UHFFFAOYSA-N
XLogP3.36
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-oxa-1-azaspiro[3.3]heptan-1-yl-[2-[[3-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152512357
[2-[[3-cyclopropyl-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(8-oxa-1-azaspiro[3.5]nonan-1-yl)methanone
CID 151541072
[2-[(2,5-dichlorophenyl)methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 151619529
1,3-oxazinan-3-yl-[2-[[3-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]methanone
CID 152957032
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 154779637
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyridazin-3-yl]methanone
CID 163930553
[2-[[(2S)-5-chloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 150385494
[2-[[(2S)-4,6-dichloro-2,3-dihydro-1H-inden-2-yl]amino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 172635906
2-oxa-6-azaspiro[3.3]heptan-6-yl-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]pyrimidin-5-yl]methanone
CID 163769932
[2-[2-(2,5-dichlorophenyl)ethyl]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone
CID 163705886
[3-bromo-5-(trifluoromethoxy)phenyl]methyl carbamate
CID 175168242
6-oxa-1-azaspiro[3.3]heptan-1-yl-[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methanone
CID 138035921

Frequently Asked Questions

What is the IUPAC name of [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The IUPAC name of [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone (CID 150655820) is [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone.
What is the SMILES notation for [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The canonical SMILES for [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is O=C(c1cnc(NCc2cc(Br)cc(OC(F)(F)F)c2)nc1)N1CCC12COC2.
What is the InChIKey of [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
The InChIKey is JCVHRDVURVTERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrF3N4O3/c19-13-3-11(4-14(5-13)29-18(20,21)22)6-23-16-24-7-12(8-25-16)15(27)26-2-1-17(26)9-28-10-17/h3-5,7-8H,1-2,6,9-10H2,(H,23,24,25).
What are the key properties of [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone?
[2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone has a molecular weight of 473.25 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-bromo-5-(trifluoromethoxy)phenyl]methylamino]pyrimidin-5-yl]-(6-oxa-1-azaspiro[3.3]heptan-1-yl)methanone is sourced from PubChem (CID 150655820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).