3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide

C30H28Cl2N4O3 — CID 46075830

About 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide

3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide (PubChem CID 46075830) has the molecular formula C30H28Cl2N4O3 and a molecular weight of 563.49 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide
• PubChem CID: 46075830
• Molecular Formula: C30H28Cl2N4O3
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.15
• IUPAC Name: 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide
• SMILES: CCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CCC(=O)NCc1ccc(-c3ccccc3)cc1)C2=O
• InChI: InChI=1S/C30H28Cl2N4O3/c1-2-36-25-18-35(29(38)27(25)28(34-30(36)39)23-13-12-22(31)16-24(23)32)15-14-26(37)33-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-13,16,28H,2,14-15,17-18H2,1H3,(H,33,37)(H,34,39)
• InChIKey: DYNWJJGUULEVDO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide?

The IUPAC name of 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide (CID 46075830) is 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide.

What is the SMILES notation for 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide?

The canonical SMILES for 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide is CCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CCC(=O)NCc1ccc(-c3ccccc3)cc1)C2=O.

What is the InChIKey of 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide?

The InChIKey is DYNWJJGUULEVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O3/c1-2-36-25-18-35(29(38)27(25)28(34-30(36)39)23-13-12-22(31)16-24(23)32)15-14-26(37)33-17-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-13,16,28H,2,14-15,17-18H2,1H3,(H,33,37)(H,34,39).

What are the key properties of 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide?

3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide has a molecular weight of 563.49 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-[(4-phenylphenyl)methyl]propanamide is sourced from PubChem (CID 46075830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).