N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

C24H26N4O5 — CID 93135171

About N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide

N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (PubChem CID 93135171) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• PubChem CID: 93135171
• Molecular Formula: C24H26N4O5
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.19
• IUPAC Name: N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
• SMILES: COCCNC(=O)CN1CC2=C(C1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2C
• InChI: InChI=1S/C24H26N4O5/c1-27-19-14-28(15-20(29)25-11-12-32-2)23(30)21(19)22(26-24(27)31)16-7-6-10-18(13-16)33-17-8-4-3-5-9-17/h3-10,13,22H,11-12,14-15H2,1-2H3,(H,25,29)(H,26,31)/t22-/m0/s1
• InChIKey: VWGJSASZWRBRIH-QFIPXVFZSA-N
• XLogP: 2.03
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The IUPAC name of N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide (CID 93135171) is N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide.

What is the SMILES notation for N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The canonical SMILES for N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is COCCNC(=O)CN1CC2=C(C1=O)[C@H](c1cccc(Oc3ccccc3)c1)NC(=O)N2C.

What is the InChIKey of N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

The InChIKey is VWGJSASZWRBRIH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-27-19-14-28(15-20(29)25-11-12-32-2)23(30)21(19)22(26-24(27)31)16-7-6-10-18(13-16)33-17-8-4-3-5-9-17/h3-10,13,22H,11-12,14-15H2,1-2H3,(H,25,29)(H,26,31)/t22-/m0/s1.

What are the key properties of N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide?

N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide has a molecular weight of 450.50 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 93135171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).