2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione

C6H3ClN4O2 — CID 91342896

IUPAC2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione
SMILESNC1=NC2=NC(=O)C(=O)C2C(Cl)=N1
InChIInChI=1S/C6H3ClN4O2/c7-3-1-2(12)5(13)10-4(1)11-6(8)9-3/h1H,(H2,8,10,11,13)
InChIKeyCPYSFGHLJUZQPF-UHFFFAOYSA-N
MW198.57 g/mol
LogP-0.92
Rot. Bonds

About 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione

2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione (PubChem CID 91342896) has the molecular formula C6H3ClN4O2 and a molecular weight of 198.57 g/mol. Its IUPAC name is 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione.

Molecular Properties

Compound Name2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione
PubChem CID91342896
Molecular FormulaC6H3ClN4O2
Molecular Weight198.57 g/mol
Exact Mass197.99
IUPAC Name2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione
SMILESNC1=NC2=NC(=O)C(=O)C2C(Cl)=N1
InChIInChI=1S/C6H3ClN4O2/c7-3-1-2(12)5(13)10-4(1)11-6(8)9-3/h1H,(H2,8,10,11,13)
InChIKeyCPYSFGHLJUZQPF-UHFFFAOYSA-N
XLogP-0.92
TPSA97.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.57
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione?
The IUPAC name of 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione (CID 91342896) is 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione.
What is the SMILES notation for 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione?
The canonical SMILES for 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione is NC1=NC2=NC(=O)C(=O)C2C(Cl)=N1.
What is the InChIKey of 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione?
The InChIKey is CPYSFGHLJUZQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN4O2/c7-3-1-2(12)5(13)10-4(1)11-6(8)9-3/h1H,(H2,8,10,11,13).
What are the key properties of 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione?
2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione has a molecular weight of 198.57 g/mol, XLogP of -0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-4aH-pyrrolo[2,3-d]pyrimidine-5,6-dione is sourced from PubChem (CID 91342896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).