4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine

C13H12BrClFN3 — CID 106763725

IUPAC4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine
SMILESCCNc1ncc(C)c(-c2ccc(Br)c(Cl)c2F)n1
InChIInChI=1S/C13H12BrClFN3/c1-3-17-13-18-6-7(2)12(19-13)8-4-5-9(14)10(15)11(8)16/h4-6H,3H2,1-2H3,(H,17,18,19)
InChIKeyQFDOPTDPRBLZPE-UHFFFAOYSA-N
MW344.62 g/mol
LogP4.44
Rot. Bonds3

About 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine

4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine (PubChem CID 106763725) has the molecular formula C13H12BrClFN3 and a molecular weight of 344.62 g/mol. Its IUPAC name is 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine
PubChem CID106763725
Molecular FormulaC13H12BrClFN3
Molecular Weight344.62 g/mol
Exact Mass342.99
IUPAC Name4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine
SMILESCCNc1ncc(C)c(-c2ccc(Br)c(Cl)c2F)n1
InChIInChI=1S/C13H12BrClFN3/c1-3-17-13-18-6-7(2)12(19-13)8-4-5-9(14)10(15)11(8)16/h4-6H,3H2,1-2H3,(H,17,18,19)
InChIKeyQFDOPTDPRBLZPE-UHFFFAOYSA-N
XLogP4.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine?
The IUPAC name of 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine (CID 106763725) is 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine is CCNc1ncc(C)c(-c2ccc(Br)c(Cl)c2F)n1.
What is the InChIKey of 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine?
The InChIKey is QFDOPTDPRBLZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFN3/c1-3-17-13-18-6-7(2)12(19-13)8-4-5-9(14)10(15)11(8)16/h4-6H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine?
4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine has a molecular weight of 344.62 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chloro-2-fluorophenyl)-N-ethyl-5-methylpyrimidin-2-amine is sourced from PubChem (CID 106763725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).