4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine

C12H8BrF3N2 — CID 114245098

IUPAC4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESCc1cnc(-c2cc(F)c(F)c(F)c2)nc1CBr
InChIInChI=1S/C12H8BrF3N2/c1-6-5-17-12(18-10(6)4-13)7-2-8(14)11(16)9(15)3-7/h2-3,5H,4H2,1H3
InChIKeyLZYOBBMPBXWWPM-UHFFFAOYSA-N
MW317.11 g/mol
LogP3.76
Rot. Bonds2

About 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine

4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine (PubChem CID 114245098) has the molecular formula C12H8BrF3N2 and a molecular weight of 317.11 g/mol. Its IUPAC name is 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine
PubChem CID114245098
Molecular FormulaC12H8BrF3N2
Molecular Weight317.11 g/mol
Exact Mass315.98
IUPAC Name4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine
SMILESCc1cnc(-c2cc(F)c(F)c(F)c2)nc1CBr
InChIInChI=1S/C12H8BrF3N2/c1-6-5-17-12(18-10(6)4-13)7-2-8(14)11(16)9(15)3-7/h2-3,5H,4H2,1H3
InChIKeyLZYOBBMPBXWWPM-UHFFFAOYSA-N
XLogP3.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-2-(4-methoxy-3-methylphenyl)-5-methylpyrimidine
CID 114245103
(1S)-1-[4-methyl-2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]ethanamine
CID 103431927
5-ethyl-2-(3,4,5-trifluorophenyl)pyrimidine
CID 19818152
4-(bromomethyl)-5-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidine
CID 130494174
ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate
CID 116646931
4-(bromomethyl)-2-[(3,5-dimethylphenyl)methyl]-5-methylpyrimidine
CID 114245118
1-[2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]-N-methylmethanamine
CID 114245218
2-[5-fluoro-6-(3,4,5-trifluorophenyl)-3-pyridinyl]-5-methylpyrimidine
CID 118489503
4-ethyl-5-methyl-2-phenylpyrimidine
CID 150383613
4,6-dichloro-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine
CID 55217795
4-(chloromethyl)-5-methyl-2-(5-methylthiophen-3-yl)pyrimidine
CID 131020825
2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-methylpyrimidine
CID 71024195

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine?
The IUPAC name of 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine (CID 114245098) is 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine.
What is the SMILES notation for 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine?
The canonical SMILES for 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine is Cc1cnc(-c2cc(F)c(F)c(F)c2)nc1CBr.
What is the InChIKey of 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine?
The InChIKey is LZYOBBMPBXWWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2/c1-6-5-17-12(18-10(6)4-13)7-2-8(14)11(16)9(15)3-7/h2-3,5H,4H2,1H3.
What are the key properties of 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine?
4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine has a molecular weight of 317.11 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-methyl-2-(3,4,5-trifluorophenyl)pyrimidine is sourced from PubChem (CID 114245098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).