4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine

C12H8BrClF2N2 — CID 106943648

IUPAC4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine
SMILESCCc1c(Cl)ncnc1-c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H8BrClF2N2/c1-2-6-11(17-5-18-12(6)14)9-8(15)4-3-7(13)10(9)16/h3-5H,2H2,1H3
InChIKeyPFJMVNZWBLPKHL-UHFFFAOYSA-N
MW333.56 g/mol
LogP4.40
Rot. Bonds2

About 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine

4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine (PubChem CID 106943648) has the molecular formula C12H8BrClF2N2 and a molecular weight of 333.56 g/mol. Its IUPAC name is 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine.

Molecular Properties

Compound Name4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine
PubChem CID106943648
Molecular FormulaC12H8BrClF2N2
Molecular Weight333.56 g/mol
Exact Mass331.95
IUPAC Name4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine
SMILESCCc1c(Cl)ncnc1-c1c(F)ccc(Br)c1F
InChIInChI=1S/C12H8BrClF2N2/c1-2-6-11(17-5-18-12(6)14)9-8(15)4-3-7(13)10(9)16/h3-5H,2H2,1H3
InChIKeyPFJMVNZWBLPKHL-UHFFFAOYSA-N
XLogP4.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-ethyl-6-(3-fluoro-2-methylphenyl)pyrimidine
CID 115502928
N-(2-bromo-5-chlorophenyl)-6-chloro-5-ethylpyrimidin-4-amine
CID 81275227
4-chloro-5-ethyl-6-(2-fluoro-4-methoxyphenyl)pyrimidine
CID 115505187
N-[(5-bromo-2-fluorophenyl)methyl]-6-chloro-5-ethylpyrimidin-4-amine
CID 106194274
4-chloro-6-(3-chloro-4-fluorophenyl)-5-propylpyrimidine
CID 113324784
4-chloro-6-(3-chloro-4-fluorophenoxy)-5-ethylpyrimidine
CID 63878128
8-bromo-4-chloro-3-ethyl-5-fluoro-2-methylquinoline
CID 107628279
6-chloro-5-ethyl-N-(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-amine
CID 115564740
N-(3-bromo-4-fluorophenyl)-6-chloro-5-propylpyrimidin-4-amine
CID 113452357
6-(3-bromo-2,6-difluorophenyl)-5-methyl-2-propylpyrimidin-4-amine
CID 106943797
6-(3-bromo-2-fluorophenyl)-5-ethyl-N-methylpyrimidin-4-amine
CID 106646843
N-(2-bromo-4-methylphenyl)-6-chloro-5-ethylpyrimidin-4-amine
CID 55229482

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine?
The IUPAC name of 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine (CID 106943648) is 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine.
What is the SMILES notation for 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine?
The canonical SMILES for 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine is CCc1c(Cl)ncnc1-c1c(F)ccc(Br)c1F.
What is the InChIKey of 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine?
The InChIKey is PFJMVNZWBLPKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF2N2/c1-2-6-11(17-5-18-12(6)14)9-8(15)4-3-7(13)10(9)16/h3-5H,2H2,1H3.
What are the key properties of 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine?
4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine has a molecular weight of 333.56 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2,6-difluorophenyl)-6-chloro-5-ethylpyrimidine is sourced from PubChem (CID 106943648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).