1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one

C29H27FN6O3 — CID 69037477

About 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one

1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one (PubChem CID 69037477) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one.

Molecular Properties

• Compound Name: 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
• PubChem CID: 69037477
• Molecular Formula: C29H27FN6O3
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one
• SMILES: O=C(c1cccc(F)c1)N1CCC2(CCn3c(nc(-c4ccncn4)cc3=O)N2C[C@H](O)c2ccccc2)C1
• InChI: InChI=1S/C29H27FN6O3/c30-22-8-4-7-21(15-22)27(39)34-13-10-29(18-34)11-14-35-26(38)16-24(23-9-12-31-19-32-23)33-28(35)36(29)17-25(37)20-5-2-1-3-6-20/h1-9,12,15-16,19,25,37H,10-11,13-14,17-18H2/t25-,29?/m0/s1
• InChIKey: NNIJWUGIQFBGDE-GMMLNUAGSA-N
• XLogP: 3.07
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

The IUPAC name of 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one (CID 69037477) is 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one.

What is the SMILES notation for 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

The canonical SMILES for 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one is O=C(c1cccc(F)c1)N1CCC2(CCn3c(nc(-c4ccncn4)cc3=O)N2C[C@H](O)c2ccccc2)C1.

What is the InChIKey of 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

The InChIKey is NNIJWUGIQFBGDE-GMMLNUAGSA-N. The full InChI is InChI=1S/C29H27FN6O3/c30-22-8-4-7-21(15-22)27(39)34-13-10-29(18-34)11-14-35-26(38)16-24(23-9-12-31-19-32-23)33-28(35)36(29)17-25(37)20-5-2-1-3-6-20/h1-9,12,15-16,19,25,37H,10-11,13-14,17-18H2/t25-,29?/m0/s1.

What are the key properties of 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one?

1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one has a molecular weight of 526.57 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(3-fluorobenzoyl)-1-[(2R)-2-hydroxy-2-phenylethyl]-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,3'-pyrrolidine]-6-one is sourced from PubChem (CID 69037477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).