8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one

C20H16BrCl2FN4O — CID 139267857

IUPAC8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one
SMILESCC(C)N1C(Br)=NC2=NC(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C21
InChIInChI=1S/C20H16BrCl2FN4O/c1-10(2)27-17-16(11-6-8-12(22)9-7-11)28(14-5-3-4-13(23)15(14)24)20(29)26-18(17)25-19(27)21/h3-10,16-17H,1-2H3
InChIKeyKVODRLANFDRODC-UHFFFAOYSA-N
MW498.18 g/mol
LogP6.06
Rot. Bonds3

About 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one

8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one (PubChem CID 139267857) has the molecular formula C20H16BrCl2FN4O and a molecular weight of 498.18 g/mol. Its IUPAC name is 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one.

Molecular Properties

Compound Name8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one
PubChem CID139267857
Molecular FormulaC20H16BrCl2FN4O
Molecular Weight498.18 g/mol
Exact Mass495.99
IUPAC Name8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one
SMILESCC(C)N1C(Br)=NC2=NC(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C21
InChIInChI=1S/C20H16BrCl2FN4O/c1-10(2)27-17-16(11-6-8-12(22)9-7-11)28(14-5-3-4-13(23)15(14)24)20(29)26-18(17)25-19(27)21/h3-10,16-17H,1-2H3
InChIKeyKVODRLANFDRODC-UHFFFAOYSA-N
XLogP6.06
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.18
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one?
The IUPAC name of 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one (CID 139267857) is 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one.
What is the SMILES notation for 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one?
The canonical SMILES for 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one is CC(C)N1C(Br)=NC2=NC(=O)N(c3cccc(Cl)c3F)C(c3ccc(Cl)cc3)C21.
What is the InChIKey of 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one?
The InChIKey is KVODRLANFDRODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2FN4O/c1-10(2)27-17-16(11-6-8-12(22)9-7-11)28(14-5-3-4-13(23)15(14)24)20(29)26-18(17)25-19(27)21/h3-10,16-17H,1-2H3.
What are the key properties of 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one?
8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one has a molecular weight of 498.18 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-(3-chloro-2-fluorophenyl)-6-(4-chlorophenyl)-7-propan-2-yl-5,6-dihydropurin-2-one is sourced from PubChem (CID 139267857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).