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

C21H23N3O5 — CID 24654112

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

2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 24654112) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• PubChem CID: 24654112
• Molecular Formula: C21H23N3O5
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.16
• IUPAC Name: 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
• SMILES: C/C=C/c1ccc(OCC(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/h3,5,7-8,10,15,25H,4,6,9,12-13H2,1-2H3/b5-3+
• InChIKey: YMBXYAWLTWSUMQ-HWKANZROSA-N
• XLogP: 1.31
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile (CID 24654112) is 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile.

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

The canonical SMILES for 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is C/C=C/c1ccc(OCC(O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(OC)c1.

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

The InChIKey is YMBXYAWLTWSUMQ-HWKANZROSA-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/h3,5,7-8,10,15,25H,4,6,9,12-13H2,1-2H3/b5-3+.

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

2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]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 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 24654112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).