ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate

C34H32FN5O4 — CID 22947851

About ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate (PubChem CID 22947851) has the molecular formula C34H32FN5O4 and a molecular weight of 593.66 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate
• PubChem CID: 22947851
• Molecular Formula: C34H32FN5O4
• Molecular Weight: 593.66 g/mol
• Exact Mass: 593.24
• IUPAC Name: ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate
• SMILES: [C-]#[N+]c1c(-c2ccc(OC)cc2)c(CN(C)CCc2ccccn2)n2c(=O)c(C(=O)OCC)cn(Cc3ccccc3F)c12
• InChI: InChI=1S/C34H32FN5O4/c1-5-44-34(42)27-21-39(20-24-10-6-7-12-28(24)35)32-31(36-2)30(23-13-15-26(43-4)16-14-23)29(40(32)33(27)41)22-38(3)19-17-25-11-8-9-18-37-25/h6-16,18,21H,5,17,19-20,22H2,1,3-4H3
• InChIKey: SQNVTAFFGGRYOU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 82.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.66
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate (CID 22947851) is ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate is [C-]#[N+]c1c(-c2ccc(OC)cc2)c(CN(C)CCc2ccccn2)n2c(=O)c(C(=O)OCC)cn(Cc3ccccc3F)c12.

What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate?

The InChIKey is SQNVTAFFGGRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O4/c1-5-44-34(42)27-21-39(20-24-10-6-7-12-28(24)35)32-31(36-2)30(23-13-15-26(43-4)16-14-23)29(40(32)33(27)41)22-38(3)19-17-25-11-8-9-18-37-25/h6-16,18,21H,5,17,19-20,22H2,1,3-4H3.

What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate?

ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 593.66 g/mol, XLogP of 5.76, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[(2-fluorophenyl)methyl]-8-isocyano-7-(4-methoxyphenyl)-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 22947851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).