1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C24H27ClN4O4 — CID 58478327

IUPAC1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCCN3C(=O)CC(c4ccccc4)C3=O)c1=O)CC(Cl)=N2
InChIInChI=1S/C24H27ClN4O4/c1-2-3-11-28-21-18(14-19(25)26-21)23(32)29(24(28)33)13-8-7-12-27-20(30)15-17(22(27)31)16-9-5-4-6-10-16/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3
InChIKeyQAEDXOIHZVWZNU-UHFFFAOYSA-N
MW470.96 g/mol
LogP2.96
Rot. Bonds9

About 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 58478327) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID58478327
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCCn1c2c(c(=O)n(CCCCN3C(=O)CC(c4ccccc4)C3=O)c1=O)CC(Cl)=N2
InChIInChI=1S/C24H27ClN4O4/c1-2-3-11-28-21-18(14-19(25)26-21)23(32)29(24(28)33)13-8-7-12-27-20(30)15-17(22(27)31)16-9-5-4-6-10-16/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3
InChIKeyQAEDXOIHZVWZNU-UHFFFAOYSA-N
XLogP2.96
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 58478327) is 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCCn1c2c(c(=O)n(CCCCN3C(=O)CC(c4ccccc4)C3=O)c1=O)CC(Cl)=N2.
What is the InChIKey of 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is QAEDXOIHZVWZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-2-3-11-28-21-18(14-19(25)26-21)23(32)29(24(28)33)13-8-7-12-27-20(30)15-17(22(27)31)16-9-5-4-6-10-16/h4-6,9-10,17H,2-3,7-8,11-15H2,1H3.
What are the key properties of 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?
1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 470.96 g/mol, XLogP of 2.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-chloro-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 58478327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).