2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one

C21H14F4N6O3 — CID 118697563

IUPAC2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC1(C(F)(F)F)Oc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2NC1=O
InChIInChI=1S/C21H14F4N6O3/c1-20(21(23,24)25)19(32)28-18-16(34-20)9-26-17(27-18)14-8-15(13-6-7-33-30-13)31(29-14)10-11-4-2-3-5-12(11)22/h2-9H,10H2,1H3,(H,26,27,28,32)
InChIKeySUHARNHJPRHHCO-UHFFFAOYSA-N
MW474.37 g/mol
LogP3.83
Rot. Bonds4

About 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 118697563) has the molecular formula C21H14F4N6O3 and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID118697563
Molecular FormulaC21H14F4N6O3
Molecular Weight474.37 g/mol
Exact Mass474.11
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC1(C(F)(F)F)Oc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2NC1=O
InChIInChI=1S/C21H14F4N6O3/c1-20(21(23,24)25)19(32)28-18-16(34-20)9-26-17(27-18)14-8-15(13-6-7-33-30-13)31(29-14)10-11-4-2-3-5-12(11)22/h2-9H,10H2,1H3,(H,26,27,28,32)
InChIKeySUHARNHJPRHHCO-UHFFFAOYSA-N
XLogP3.83
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one (CID 118697563) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one is CC1(C(F)(F)F)Oc2cnc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)nc2NC1=O.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is SUHARNHJPRHHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N6O3/c1-20(21(23,24)25)19(32)28-18-16(34-20)9-26-17(27-18)14-8-15(13-6-7-33-30-13)31(29-14)10-11-4-2-3-5-12(11)22/h2-9H,10H2,1H3,(H,26,27,28,32).
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one?
2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 474.37 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-6-methyl-6-(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 118697563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).