6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

C27H26N6O — CID 176676516

About 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one

6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (PubChem CID 176676516) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.

Molecular Properties

• Compound Name: 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
• PubChem CID: 176676516
• Molecular Formula: C27H26N6O
• Molecular Weight: 450.55 g/mol
• Exact Mass: 450.22
• IUPAC Name: 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one
• SMILES: O=C1NCC2(CC2)c2cc(NC3CC=NC(c4ccc(-n5cnc(C6CC6)c5)cc4)=N3)ccc21
• InChI: InChI=1S/C27H26N6O/c34-26-21-8-5-19(13-22(21)27(10-11-27)15-29-26)31-24-9-12-28-25(32-24)18-3-6-20(7-4-18)33-14-23(30-16-33)17-1-2-17/h3-8,12-14,16-17,24,31H,1-2,9-11,15H2,(H,29,34)
• InChIKey: ABLIMMFIFYBTRM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 83.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

The IUPAC name of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one (CID 176676516) is 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one.

What is the SMILES notation for 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

The canonical SMILES for 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is O=C1NCC2(CC2)c2cc(NC3CC=NC(c4ccc(-n5cnc(C6CC6)c5)cc4)=N3)ccc21.

What is the InChIKey of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

The InChIKey is ABLIMMFIFYBTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c34-26-21-8-5-19(13-22(21)27(10-11-27)15-29-26)31-24-9-12-28-25(32-24)18-3-6-20(7-4-18)33-14-23(30-16-33)17-1-2-17/h3-8,12-14,16-17,24,31H,1-2,9-11,15H2,(H,29,34).

What are the key properties of 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one?

6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one has a molecular weight of 450.55 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-(4-cyclopropylimidazol-1-yl)phenyl]-4,5-dihydropyrimidin-4-yl]amino]spiro[2,3-dihydroisoquinoline-4,1'-cyclopropane]-1-one is sourced from PubChem (CID 176676516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).