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

C24H25Cl2N5O3 — CID 46075810

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

3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 46075810) has the molecular formula C24H25Cl2N5O3 and a molecular weight of 502.40 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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)propanamide
• PubChem CID: 46075810
• Molecular Formula: C24H25Cl2N5O3
• Molecular Weight: 502.40 g/mol
• Exact Mass: 501.13
• IUPAC Name: 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
• SMILES: CCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CCC(=O)NCCc1ccccn1)C2=O
• InChI: InChI=1S/C24H25Cl2N5O3/c1-2-31-19-14-30(12-9-20(32)28-11-8-16-5-3-4-10-27-16)23(33)21(19)22(29-24(31)34)17-7-6-15(25)13-18(17)26/h3-7,10,13,22H,2,8-9,11-12,14H2,1H3,(H,28,32)(H,29,34)
• InChIKey: WDFKHHBMBXJYTP-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)propanamide (CID 46075810) is 3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)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-(2-pyridin-2-ylethyl)propanamide is CCN1C(=O)NC(c2ccc(Cl)cc2Cl)C2=C1CN(CCC(=O)NCCc1ccccn1)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-(2-pyridin-2-ylethyl)propanamide?

The InChIKey is WDFKHHBMBXJYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O3/c1-2-31-19-14-30(12-9-20(32)28-11-8-16-5-3-4-10-27-16)23(33)21(19)22(29-24(31)34)17-7-6-15(25)13-18(17)26/h3-7,10,13,22H,2,8-9,11-12,14H2,1H3,(H,28,32)(H,29,34).

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-(2-pyridin-2-ylethyl)propanamide?

3-[4-(2,4-dichlorophenyl)-1-ethyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 502.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 46075810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).