2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

C18H12F3N5O3 — CID 147954391

IUPAC2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1nc2ccccc2o1
InChIInChI=1S/C18H12F3N5O3/c19-18(20,21)10-28-17-22-7-11(8-23-17)12-5-6-16(27)26(25-12)9-15-24-13-3-1-2-4-14(13)29-15/h1-8H,9-10H2
InChIKeyIOGBGBZIWYYLEF-UHFFFAOYSA-N
MW403.32 g/mol
LogP2.83
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one

2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (PubChem CID 147954391) has the molecular formula C18H12F3N5O3 and a molecular weight of 403.32 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
PubChem CID147954391
Molecular FormulaC18H12F3N5O3
Molecular Weight403.32 g/mol
Exact Mass403.09
IUPAC Name2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one
SMILESO=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1nc2ccccc2o1
InChIInChI=1S/C18H12F3N5O3/c19-18(20,21)10-28-17-22-7-11(8-23-17)12-5-6-16(27)26(25-12)9-15-24-13-3-1-2-4-14(13)29-15/h1-8H,9-10H2
InChIKeyIOGBGBZIWYYLEF-UHFFFAOYSA-N
XLogP2.83
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one (CID 147954391) is 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is O=c1ccc(-c2cnc(OCC(F)(F)F)nc2)nn1Cc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
The InChIKey is IOGBGBZIWYYLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O3/c19-18(20,21)10-28-17-22-7-11(8-23-17)12-5-6-16(27)26(25-12)9-15-24-13-3-1-2-4-14(13)29-15/h1-8H,9-10H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one?
2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one has a molecular weight of 403.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethyl)-6-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]pyridazin-3-one is sourced from PubChem (CID 147954391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).