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

C22H13F7N6O2 — CID 134572599

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

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine (PubChem CID 134572599) has the molecular formula C22H13F7N6O2 and a molecular weight of 526.37 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine.

Molecular Properties

• Compound Name: 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine
• PubChem CID: 134572599
• Molecular Formula: C22H13F7N6O2
• Molecular Weight: 526.37 g/mol
• Exact Mass: 526.10
• IUPAC Name: 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine
• SMILES: C=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H13F7N6O2/c1-11-20(21(24,25)26,22(27,28)29)37-17-9-30-18(32-19(17)31-11)15-8-16(14-6-7-36-34-14)35(33-15)10-12-4-2-3-5-13(12)23/h2-9H,1,10H2,(H,30,31,32)
• InChIKey: HQCMABVQVDTUPQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.37
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine?

The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine (CID 134572599) is 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine.

What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine?

The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine is C=C1Nc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2OC1(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine?

The InChIKey is HQCMABVQVDTUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F7N6O2/c1-11-20(21(24,25)26,22(27,28)29)37-17-9-30-18(32-19(17)31-11)15-8-16(14-6-7-36-34-14)35(33-15)10-12-4-2-3-5-13(12)23/h2-9H,1,10H2,(H,30,31,32).

What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine?

2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine has a molecular weight of 526.37 g/mol, XLogP of 5.36, 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]-7-methylidene-6,6-bis(trifluoromethyl)-8H-pyrimido[5,4-b][1,4]oxazine is sourced from PubChem (CID 134572599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).