3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one

C25H17F3N4O2 — CID 89003762

IUPAC3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
SMILESO=C1c2ccccc2CON1Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C25H17F3N4O2/c26-25(27,28)19-9-7-16(8-10-19)22-12-20(30-23(31-22)17-5-3-11-29-13-17)14-32-24(33)21-6-2-1-4-18(21)15-34-32/h1-13H,14-15H2
InChIKeyJSYPBLRLRVOYPX-UHFFFAOYSA-N
MW462.43 g/mol
LogP5.31
Rot. Bonds4

About 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one

3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one (PubChem CID 89003762) has the molecular formula C25H17F3N4O2 and a molecular weight of 462.43 g/mol. Its IUPAC name is 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
PubChem CID89003762
Molecular FormulaC25H17F3N4O2
Molecular Weight462.43 g/mol
Exact Mass462.13
IUPAC Name3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
SMILESO=C1c2ccccc2CON1Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cccnc2)n1
InChIInChI=1S/C25H17F3N4O2/c26-25(27,28)19-9-7-16(8-10-19)22-12-20(30-23(31-22)17-5-3-11-29-13-17)14-32-24(33)21-6-2-1-4-18(21)15-34-32/h1-13H,14-15H2
InChIKeyJSYPBLRLRVOYPX-UHFFFAOYSA-N
XLogP5.31
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
The IUPAC name of 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one (CID 89003762) is 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one.
What is the SMILES notation for 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
The canonical SMILES for 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one is O=C1c2ccccc2CON1Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(-c2cccnc2)n1.
What is the InChIKey of 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
The InChIKey is JSYPBLRLRVOYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O2/c26-25(27,28)19-9-7-16(8-10-19)22-12-20(30-23(31-22)17-5-3-11-29-13-17)14-32-24(33)21-6-2-1-4-18(21)15-34-32/h1-13H,14-15H2.
What are the key properties of 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one has a molecular weight of 462.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-pyridin-3-yl-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one is sourced from PubChem (CID 89003762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).