2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide

C24H24ClN5O3 — CID 42873786

About 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide

2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 42873786) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 42873786
• Molecular Formula: C24H24ClN5O3
• Molecular Weight: 465.94 g/mol
• Exact Mass: 465.16
• IUPAC Name: 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: C=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CC(=O)NCCc1ccccn1)C2=O
• InChI: InChI=1S/C24H24ClN5O3/c1-2-12-30-19-14-29(15-20(31)27-11-9-18-8-3-4-10-26-18)23(32)21(19)22(28-24(30)33)16-6-5-7-17(25)13-16/h2-8,10,13,22H,1,9,11-12,14-15H2,(H,27,31)(H,28,33)
• InChIKey: NTFZYNLGIKBJNK-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.94
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The IUPAC name of 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 42873786) is 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide.

What is the SMILES notation for 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The canonical SMILES for 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide is C=CCN1C(=O)NC(c2cccc(Cl)c2)C2=C1CN(CC(=O)NCCc1ccccn1)C2=O.

What is the InChIKey of 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide?

The InChIKey is NTFZYNLGIKBJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-2-12-30-19-14-29(15-20(31)27-11-9-18-8-3-4-10-26-18)23(32)21(19)22(28-24(30)33)16-6-5-7-17(25)13-16/h2-8,10,13,22H,1,9,11-12,14-15H2,(H,27,31)(H,28,33).

What are the key properties of 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide?

2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 465.94 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-chlorophenyl)-2,5-dioxo-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 42873786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).