3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C17H14Cl2N6O2 — CID 16654782

IUPAC3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)nc1
InChIInChI=1S/C17H14Cl2N6O2/c18-12-3-2-11(10-22-12)25-15(26)13(19)14(16(25)27)23-6-8-24(9-7-23)17-20-4-1-5-21-17/h1-5,10H,6-9H2
InChIKeyUEKZVRZTTLOIDM-UHFFFAOYSA-N
MW405.25 g/mol
LogP1.67
Rot. Bonds3

About 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 16654782) has the molecular formula C17H14Cl2N6O2 and a molecular weight of 405.25 g/mol. Its IUPAC name is 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID16654782
Molecular FormulaC17H14Cl2N6O2
Molecular Weight405.25 g/mol
Exact Mass404.06
IUPAC Name3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESO=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)nc1
InChIInChI=1S/C17H14Cl2N6O2/c18-12-3-2-11(10-22-12)25-15(26)13(19)14(16(25)27)23-6-8-24(9-7-23)17-20-4-1-5-21-17/h1-5,10H,6-9H2
InChIKeyUEKZVRZTTLOIDM-UHFFFAOYSA-N
XLogP1.67
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 16654782) is 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is O=C1C(Cl)=C(N2CCN(c3ncccn3)CC2)C(=O)N1c1ccc(Cl)nc1.
What is the InChIKey of 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is UEKZVRZTTLOIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O2/c18-12-3-2-11(10-22-12)25-15(26)13(19)14(16(25)27)23-6-8-24(9-7-23)17-20-4-1-5-21-17/h1-5,10H,6-9H2.
What are the key properties of 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 405.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(6-chloro-3-pyridinyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 16654782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).