8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide

C19H24F2IN7O2 — CID 144890231

About 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide

8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide (PubChem CID 144890231) has the molecular formula C19H24F2IN7O2 and a molecular weight of 547.35 g/mol. Its IUPAC name is 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide.

Molecular Properties

• Compound Name: 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide
• PubChem CID: 144890231
• Molecular Formula: C19H24F2IN7O2
• Molecular Weight: 547.35 g/mol
• Exact Mass: 547.10
• IUPAC Name: 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide
• SMILES: COc1cc(Nc2ncc3c(n2)N(CC(C)(F)F)CCO3)cnc1-n1cnc(C)c1.I.[H][H]
• InChI: InChI=1S/C19H21F2N7O2.HI.H2/c1-12-9-28(11-24-12)16-14(29-3)6-13(7-22-16)25-18-23-8-15-17(26-18)27(4-5-30-15)10-19(2,20)21;;/h6-9,11H,4-5,10H2,1-3H3,(H,23,25,26);2*1H
• InChIKey: HHAKICLFSUFURI-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.35
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide?

The IUPAC name of 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide (CID 144890231) is 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide.

What is the SMILES notation for 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide?

The canonical SMILES for 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide is COc1cc(Nc2ncc3c(n2)N(CC(C)(F)F)CCO3)cnc1-n1cnc(C)c1.I.[H][H].

What is the InChIKey of 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide?

The InChIKey is HHAKICLFSUFURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2.HI.H2/c1-12-9-28(11-24-12)16-14(29-3)6-13(7-22-16)25-18-23-8-15-17(26-18)27(4-5-30-15)10-19(2,20)21;;/h6-9,11H,4-5,10H2,1-3H3,(H,23,25,26);2*1H.

What are the key properties of 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide?

8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide has a molecular weight of 547.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,2-difluoropropyl)-N-[5-methoxy-6-(4-methylimidazol-1-yl)-3-pyridinyl]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-amine;molecular hydrogen;hydroiodide is sourced from PubChem (CID 144890231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).