7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone

C18H19F3N6O2 — CID 134177682

IUPAC7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cncnc2C(F)(F)F)nc1)N1CC2(CCOCC2)C1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)14-12(5-22-11-26-14)6-23-16-24-7-13(8-25-16)15(28)27-9-17(10-27)1-3-29-4-2-17/h5,7-8,11H,1-4,6,9-10H2,(H,23,24,25)
InChIKeyHOBGHJIUJWUMTO-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.15
Rot. Bonds4

About 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone

7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone (PubChem CID 134177682) has the molecular formula C18H19F3N6O2 and a molecular weight of 408.38 g/mol. Its IUPAC name is 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
PubChem CID134177682
Molecular FormulaC18H19F3N6O2
Molecular Weight408.38 g/mol
Exact Mass408.15
IUPAC Name7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(NCc2cncnc2C(F)(F)F)nc1)N1CC2(CCOCC2)C1
InChIInChI=1S/C18H19F3N6O2/c19-18(20,21)14-12(5-22-11-26-14)6-23-16-24-7-13(8-25-16)15(28)27-9-17(10-27)1-3-29-4-2-17/h5,7-8,11H,1-4,6,9-10H2,(H,23,24,25)
InChIKeyHOBGHJIUJWUMTO-UHFFFAOYSA-N
XLogP2.15
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The IUPAC name of 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone (CID 134177682) is 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone.
What is the SMILES notation for 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The canonical SMILES for 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone is O=C(c1cnc(NCc2cncnc2C(F)(F)F)nc1)N1CC2(CCOCC2)C1.
What is the InChIKey of 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
The InChIKey is HOBGHJIUJWUMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O2/c19-18(20,21)14-12(5-22-11-26-14)6-23-16-24-7-13(8-25-16)15(28)27-9-17(10-27)1-3-29-4-2-17/h5,7-8,11H,1-4,6,9-10H2,(H,23,24,25).
What are the key properties of 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone?
7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone has a molecular weight of 408.38 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxa-2-azaspiro[3.5]nonan-2-yl-[2-[[4-(trifluoromethyl)pyrimidin-5-yl]methylamino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134177682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).