4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione

C12H13ClN4O3 — CID 114923959

IUPAC4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cc(N)ncc1Cl
InChIInChI=1S/C12H13ClN4O3/c1-12(2)11(20)16-9(18)5-17(12)10(19)6-3-8(14)15-4-7(6)13/h3-4H,5H2,1-2H3,(H2,14,15)(H,16,18,20)
InChIKeyDOVNQDHPJQUDSG-UHFFFAOYSA-N
MW296.71 g/mol
LogP0.19
Rot. Bonds1

About 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione

4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione (PubChem CID 114923959) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione
PubChem CID114923959
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1cc(N)ncc1Cl
InChIInChI=1S/C12H13ClN4O3/c1-12(2)11(20)16-9(18)5-17(12)10(19)6-3-8(14)15-4-7(6)13/h3-4H,5H2,1-2H3,(H2,14,15)(H,16,18,20)
InChIKeyDOVNQDHPJQUDSG-UHFFFAOYSA-N
XLogP0.19
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione (CID 114923959) is 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1cc(N)ncc1Cl.
What is the InChIKey of 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is DOVNQDHPJQUDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-12(2)11(20)16-9(18)5-17(12)10(19)6-3-8(14)15-4-7(6)13/h3-4H,5H2,1-2H3,(H2,14,15)(H,16,18,20).
What are the key properties of 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione?
4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 296.71 g/mol, XLogP of 0.19, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-chloropyridine-4-carbonyl)-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 114923959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).