ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate

C26H30N6O5 — CID 87854970

About ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate

ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate (PubChem CID 87854970) has the molecular formula C26H30N6O5 and a molecular weight of 506.56 g/mol. Its IUPAC name is ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate.

Molecular Properties

• Compound Name: ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate
• PubChem CID: 87854970
• Molecular Formula: C26H30N6O5
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.23
• IUPAC Name: ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate
• SMILES: CCOC(=O)ON1CCC2(CC1)CCn1c(nc(-c3ccncn3)cc1=O)N2C[C@@H](O)c1ccccc1
• InChI: InChI=1S/C26H30N6O5/c1-2-36-25(35)37-30-13-9-26(10-14-30)11-15-31-23(34)16-21(20-8-12-27-18-28-20)29-24(31)32(26)17-22(33)19-6-4-3-5-7-19/h3-8,12,16,18,22,33H,2,9-11,13-15,17H2,1H3/t22-/m1/s1
• InChIKey: DRBOXRVNDAJLSN-JOCHJYFZSA-N
• XLogP: 2.57
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate?

The IUPAC name of ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate (CID 87854970) is ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate.

What is the SMILES notation for ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate?

The canonical SMILES for ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate is CCOC(=O)ON1CCC2(CC1)CCn1c(nc(-c3ccncn3)cc1=O)N2C[C@@H](O)c1ccccc1.

What is the InChIKey of ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate?

The InChIKey is DRBOXRVNDAJLSN-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H30N6O5/c1-2-36-25(35)37-30-13-9-26(10-14-30)11-15-31-23(34)16-21(20-8-12-27-18-28-20)29-24(31)32(26)17-22(33)19-6-4-3-5-7-19/h3-8,12,16,18,22,33H,2,9-11,13-15,17H2,1H3/t22-/m1/s1.

What are the key properties of ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate?

ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate has a molecular weight of 506.56 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [1-[(2S)-2-hydroxy-2-phenylethyl]-6-oxo-8-pyrimidin-4-ylspiro[3,4-dihydropyrimido[1,2-a]pyrimidine-2,4'-piperidine]-1'-yl] carbonate is sourced from PubChem (CID 87854970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).