(4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C23H29Cl2N5O4 — CID 93004943

About (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93004943) has the molecular formula C23H29Cl2N5O4 and a molecular weight of 510.42 g/mol. Its IUPAC name is (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 93004943
• Molecular Formula: C23H29Cl2N5O4
• Molecular Weight: 510.42 g/mol
• Exact Mass: 509.16
• IUPAC Name: (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)N1CCN(CCOC)CC1)C2=O
• InChI: InChI=1S/C23H29Cl2N5O4/c1-3-30-18-13-29(14-19(31)28-8-6-27(7-9-28)10-11-34-2)22(32)20(18)21(26-23(30)33)16-5-4-15(24)12-17(16)25/h4-5,12,21H,3,6-11,13-14H2,1-2H3,(H,26,33)/t21-/m0/s1
• InChIKey: QXTCJBRBSVLIPR-NRFANRHFSA-N
• XLogP: 1.97
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.42
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93004943) is (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCN1C(=O)N[C@@H](c2ccc(Cl)cc2Cl)C2=C1CN(CC(=O)N1CCN(CCOC)CC1)C2=O.

What is the InChIKey of (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is QXTCJBRBSVLIPR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29Cl2N5O4/c1-3-30-18-13-29(14-19(31)28-8-6-27(7-9-28)10-11-34-2)22(32)20(18)21(26-23(30)33)16-5-4-15(24)12-17(16)25/h4-5,12,21H,3,6-11,13-14H2,1-2H3,(H,26,33)/t21-/m0/s1.

What are the key properties of (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

(4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 510.42 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2,4-dichlorophenyl)-1-ethyl-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93004943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).