N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

C25H23F3N6O3 — CID 144841197

About N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (PubChem CID 144841197) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

Molecular Properties

• Compound Name: N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• PubChem CID: 144841197
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine
• SMILES: COc1cc(Nc2ncc3c(n2)N(c2ccc(C)cc2OC(F)(F)F)CCO3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H23F3N6O3/c1-15-4-6-19(21(10-15)37-25(26,27)28)34-8-9-36-22-12-29-24(32-23(22)34)31-17-5-7-18(20(11-17)35-3)33-13-16(2)30-14-33/h4-7,10-14H,8-9H2,1-3H3,(H,29,31,32)
• InChIKey: UMNUNNDYEDNKLP-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 86.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The IUPAC name of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine (CID 144841197) is N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine.

What is the SMILES notation for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The canonical SMILES for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is COc1cc(Nc2ncc3c(n2)N(c2ccc(C)cc2OC(F)(F)F)CCO3)ccc1-n1cnc(C)c1.

What is the InChIKey of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

The InChIKey is UMNUNNDYEDNKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-15-4-6-19(21(10-15)37-25(26,27)28)34-8-9-36-22-12-29-24(32-23(22)34)31-17-5-7-18(20(11-17)35-3)33-13-16(2)30-14-33/h4-7,10-14H,8-9H2,1-3H3,(H,29,31,32).

What are the key properties of N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine?

N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine has a molecular weight of 512.49 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-8-[4-methyl-2-(trifluoromethoxy)phenyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine is sourced from PubChem (CID 144841197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).