2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione

C26H24ClN3O3 — CID 152875287

IUPAC2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ncc(Cl)cn2)cc(C)c1C1C(=O)CC(CCCC(=O)c2ccccn2)C1=O
InChIInChI=1S/C26H24ClN3O3/c1-15-10-18(26-29-13-19(27)14-30-26)11-16(2)23(15)24-22(32)12-17(25(24)33)6-5-8-21(31)20-7-3-4-9-28-20/h3-4,7,9-11,13-14,17,24H,5-6,8,12H2,1-2H3
InChIKeyUAFBZLCCPKHAPE-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.10
Rot. Bonds7

About 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione

2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione (PubChem CID 152875287) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione
PubChem CID152875287
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Name2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione
SMILESCc1cc(-c2ncc(Cl)cn2)cc(C)c1C1C(=O)CC(CCCC(=O)c2ccccn2)C1=O
InChIInChI=1S/C26H24ClN3O3/c1-15-10-18(26-29-13-19(27)14-30-26)11-16(2)23(15)24-22(32)12-17(25(24)33)6-5-8-21(31)20-7-3-4-9-28-20/h3-4,7,9-11,13-14,17,24H,5-6,8,12H2,1-2H3
InChIKeyUAFBZLCCPKHAPE-UHFFFAOYSA-N
XLogP5.10
TPSA89.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione?
The IUPAC name of 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione (CID 152875287) is 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione is Cc1cc(-c2ncc(Cl)cn2)cc(C)c1C1C(=O)CC(CCCC(=O)c2ccccn2)C1=O.
What is the InChIKey of 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione?
The InChIKey is UAFBZLCCPKHAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-15-10-18(26-29-13-19(27)14-30-26)11-16(2)23(15)24-22(32)12-17(25(24)33)6-5-8-21(31)20-7-3-4-9-28-20/h3-4,7,9-11,13-14,17,24H,5-6,8,12H2,1-2H3.
What are the key properties of 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione?
2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione has a molecular weight of 461.95 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione is sourced from PubChem (CID 152875287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).