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

C20H13ClF3N3O2 — CID 89003727

IUPAC3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
SMILESO=C1c2ccccc2CON1Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(Cl)n1
InChIInChI=1S/C20H13ClF3N3O2/c21-19-25-15(10-27-18(28)16-4-2-1-3-13(16)11-29-27)9-17(26-19)12-5-7-14(8-6-12)20(22,23)24/h1-9H,10-11H2
InChIKeyLQWPZICWPOQJAJ-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.90
Rot. Bonds3

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

3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one (PubChem CID 89003727) has the molecular formula C20H13ClF3N3O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
PubChem CID89003727
Molecular FormulaC20H13ClF3N3O2
Molecular Weight419.79 g/mol
Exact Mass419.06
IUPAC Name3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
SMILESO=C1c2ccccc2CON1Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(Cl)n1
InChIInChI=1S/C20H13ClF3N3O2/c21-19-25-15(10-27-18(28)16-4-2-1-3-13(16)11-29-27)9-17(26-19)12-5-7-14(8-6-12)20(22,23)24/h1-9H,10-11H2
InChIKeyLQWPZICWPOQJAJ-UHFFFAOYSA-N
XLogP4.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
The IUPAC name of 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one (CID 89003727) is 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one.
What is the SMILES notation for 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
The canonical SMILES for 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one is O=C1c2ccccc2CON1Cc1cc(-c2ccc(C(F)(F)F)cc2)nc(Cl)n1.
What is the InChIKey of 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
The InChIKey is LQWPZICWPOQJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2/c21-19-25-15(10-27-18(28)16-4-2-1-3-13(16)11-29-27)9-17(26-19)12-5-7-14(8-6-12)20(22,23)24/h1-9H,10-11H2.
What are the key properties of 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one?
3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one has a molecular weight of 419.79 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one is sourced from PubChem (CID 89003727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).