2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine

C20H20BClN4O2 — CID 53231095

IUPAC2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-c2cc(Cl)cc(-c3nc(C)cc(C)n3)c2B2OCCO2)n1
InChIInChI=1S/C20H20BClN4O2/c1-11-7-12(2)24-19(23-11)16-9-15(22)10-17(18(16)21-27-5-6-28-21)20-25-13(3)8-14(4)26-20/h7-10H,5-6H2,1-4H3
InChIKeyDWFNFVRGUJTENC-UHFFFAOYSA-N
MW394.67 g/mol
LogP3.23
Rot. Bonds3

About 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine

2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine (PubChem CID 53231095) has the molecular formula C20H20BClN4O2 and a molecular weight of 394.67 g/mol. Its IUPAC name is 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine
PubChem CID53231095
Molecular FormulaC20H20BClN4O2
Molecular Weight394.67 g/mol
Exact Mass394.14
IUPAC Name2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(-c2cc(Cl)cc(-c3nc(C)cc(C)n3)c2B2OCCO2)n1
InChIInChI=1S/C20H20BClN4O2/c1-11-7-12(2)24-19(23-11)16-9-15(22)10-17(18(16)21-27-5-6-28-21)20-25-13(3)8-14(4)26-20/h7-10H,5-6H2,1-4H3
InChIKeyDWFNFVRGUJTENC-UHFFFAOYSA-N
XLogP3.23
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.67
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Chlorophenyl)-6-[(3-chlorophenyl)methyl]-2-methylpyrimidine
CID 139199162
4-Chloro-6-methyl-2-(3-methylphenyl)pyrimidine
CID 4189212
4-Chloro-6-methyl-2-(6-phenyl-2-pyridinyl)pyrimidine
CID 14281141
4-Chloro-6-methyl-2-(5-methyl-6-phenyl-2-pyridinyl)pyrimidine
CID 14281144
4-Chloro-6-methyl-2-(6-m-tolyl-2-pyridinyl)pyrimidine
CID 14281147
2-(6-Benzyl-2-pyridinyl)-4-chloro-6-propylpyrimidine
CID 23188709
2-[6-(2-Chlorophenyl)-3-methyl-2-pyridinyl]-4,6-dimethylpyrimidine
CID 85695331
2-(3-Chloro-5-methylphenyl)-4,6-diphenylpyrimidine
CID 90183111
2-(3-Chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
CID 118363265
4-(3-Chlorophenyl)-2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
CID 118363270
2-(3-Chlorophenyl)-4-ethyl-6-[(4-propylphenyl)methyl]pyrimidine
CID 118600797
2-(3-Chlorophenyl)-4-methyl-6-[(4-propylphenyl)methyl]pyrimidine
CID 118600805

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine?
The IUPAC name of 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine (CID 53231095) is 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine?
The canonical SMILES for 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine is Cc1cc(C)nc(-c2cc(Cl)cc(-c3nc(C)cc(C)n3)c2B2OCCO2)n1.
What is the InChIKey of 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine?
The InChIKey is DWFNFVRGUJTENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BClN4O2/c1-11-7-12(2)24-19(23-11)16-9-15(22)10-17(18(16)21-27-5-6-28-21)20-25-13(3)8-14(4)26-20/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine?
2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine has a molecular weight of 394.67 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-3-(4,6-dimethylpyrimidin-2-yl)-2-(1,3,2-dioxaborolan-2-yl)phenyl]-4,6-dimethylpyrimidine is sourced from PubChem (CID 53231095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).