4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine

C14H11Cl2IN2O — CID 66311639

IUPAC4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine
SMILESCC1(C)Cc2cccc(-c3nc(Cl)c(I)c(Cl)n3)c2O1
InChIInChI=1S/C14H11Cl2IN2O/c1-14(2)6-7-4-3-5-8(10(7)20-14)13-18-11(15)9(17)12(16)19-13/h3-5H,6H2,1-2H3
InChIKeyBJTKAXOTCCNXCS-UHFFFAOYSA-N
MW421.07 g/mol
LogP4.77
Rot. Bonds1

About 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine

4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine (PubChem CID 66311639) has the molecular formula C14H11Cl2IN2O and a molecular weight of 421.07 g/mol. Its IUPAC name is 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine.

Molecular Properties

Compound Name4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine
PubChem CID66311639
Molecular FormulaC14H11Cl2IN2O
Molecular Weight421.07 g/mol
Exact Mass419.93
IUPAC Name4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine
SMILESCC1(C)Cc2cccc(-c3nc(Cl)c(I)c(Cl)n3)c2O1
InChIInChI=1S/C14H11Cl2IN2O/c1-14(2)6-7-4-3-5-8(10(7)20-14)13-18-11(15)9(17)12(16)19-13/h3-5H,6H2,1-2H3
InChIKeyBJTKAXOTCCNXCS-UHFFFAOYSA-N
XLogP4.77
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.07
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine?
The IUPAC name of 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine (CID 66311639) is 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine.
What is the SMILES notation for 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine?
The canonical SMILES for 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine is CC1(C)Cc2cccc(-c3nc(Cl)c(I)c(Cl)n3)c2O1.
What is the InChIKey of 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine?
The InChIKey is BJTKAXOTCCNXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2IN2O/c1-14(2)6-7-4-3-5-8(10(7)20-14)13-18-11(15)9(17)12(16)19-13/h3-5H,6H2,1-2H3.
What are the key properties of 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine?
4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine has a molecular weight of 421.07 g/mol, XLogP of 4.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-5-iodopyrimidine is sourced from PubChem (CID 66311639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).