N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine

C27H31FN4O — CID 166873759

About N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine (PubChem CID 166873759) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine.

Molecular Properties

• Compound Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine
• PubChem CID: 166873759
• Molecular Formula: C27H31FN4O
• Molecular Weight: 446.57 g/mol
• Exact Mass: 446.25
• IUPAC Name: N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine
• SMILES: C/C=C\C=C(C(/C)=C/CCC)\c1cn/c(=N\Cc2c(F)ccc3c2CCO3)n2c1NCC=C2
• InChI: InChI=1S/C27H31FN4O/c1-4-6-9-19(3)20(10-7-5-2)23-18-31-27(32-15-8-14-29-26(23)32)30-17-22-21-13-16-33-25(21)12-11-24(22)28/h5,7-12,15,18,29H,4,6,13-14,16-17H2,1-3H3/b7-5-,19-9+,20-10+,30-27+
• InChIKey: KUPVMJFFBIKRMG-WHPFDABJSA-N
• XLogP: 5.66
• TPSA: 51.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.57
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine?

The IUPAC name of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine (CID 166873759) is N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine.

What is the SMILES notation for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine?

The canonical SMILES for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine is C/C=C\C=C(C(/C)=C/CCC)\c1cn/c(=N\Cc2c(F)ccc3c2CCO3)n2c1NCC=C2.

What is the InChIKey of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine?

The InChIKey is KUPVMJFFBIKRMG-WHPFDABJSA-N. The full InChI is InChI=1S/C27H31FN4O/c1-4-6-9-19(3)20(10-7-5-2)23-18-31-27(32-15-8-14-29-26(23)32)30-17-22-21-13-16-33-25(21)12-11-24(22)28/h5,7-12,15,18,29H,4,6,13-14,16-17H2,1-3H3/b7-5-,19-9+,20-10+,30-27+.

What are the key properties of N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine?

N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine has a molecular weight of 446.57 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-9-[(2Z,4E,6E)-6-methyldeca-2,4,6-trien-5-yl]-1,2-dihydropyrimido[1,2-c]pyrimidin-6-imine is sourced from PubChem (CID 166873759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).