3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

C20H19BrN2O2 — CID 91526464

IUPAC3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ncc(Br)cn2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C20H19BrN2O2/c1-2-11-3-6-14(20-22-9-15(21)10-23-20)8-16(11)17-18(24)12-4-5-13(7-12)19(17)25/h3,6,8-10,12-13,17H,2,4-5,7H2,1H3
InChIKeyHBTLPXJLPJTDQL-UHFFFAOYSA-N
MW399.29 g/mol
LogP4.12
Rot. Bonds3

About 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione

3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91526464) has the molecular formula C20H19BrN2O2 and a molecular weight of 399.29 g/mol. Its IUPAC name is 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91526464
Molecular FormulaC20H19BrN2O2
Molecular Weight399.29 g/mol
Exact Mass398.06
IUPAC Name3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ncc(Br)cn2)cc1C1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C20H19BrN2O2/c1-2-11-3-6-14(20-22-9-15(21)10-23-20)8-16(11)17-18(24)12-4-5-13(7-12)19(17)25/h3,6,8-10,12-13,17H,2,4-5,7H2,1H3
InChIKeyHBTLPXJLPJTDQL-UHFFFAOYSA-N
XLogP4.12
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione (CID 91526464) is 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2ncc(Br)cn2)cc1C1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is HBTLPXJLPJTDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O2/c1-2-11-3-6-14(20-22-9-15(21)10-23-20)8-16(11)17-18(24)12-4-5-13(7-12)19(17)25/h3,6,8-10,12-13,17H,2,4-5,7H2,1H3.
What are the key properties of 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione?
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 399.29 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91526464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).