2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

C21H23N3O5 — CID 25480925

About 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile

2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 25480925) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• PubChem CID: 25480925
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• SMILES: C=CCc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(OC)c1
• InChI: InChI=1S/C21H23N3O5/c1-3-5-14-7-8-18(19(10-14)28-2)29-13-15(25)12-24-20(26)16(11-22)17-6-4-9-23(17)21(24)27/h3,7-8,10,15,25H,1,4-6,9,12-13H2,2H3/t15-/m0/s1
• InChIKey: YCOOMKKMCPLSTF-HNNXBMFYSA-N
• XLogP: 1.00
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The IUPAC name of 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 25480925) is 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

What is the SMILES notation for 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The canonical SMILES for 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is C=CCc1ccc(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(OC)c1.

What is the InChIKey of 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

The InChIKey is YCOOMKKMCPLSTF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-3-5-14-7-8-18(19(10-14)28-2)29-13-15(25)12-24-20(26)16(11-22)17-6-4-9-23(17)21(24)27/h3,7-8,10,15,25H,1,4-6,9,12-13H2,2H3/t15-/m0/s1.

What are the key properties of 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile?

2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 397.43 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 25480925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).