methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate

C16H14BrClN2O2 — CID 137362179

IUPACmethyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)ncc1-c1cc(CBr)ccc1Cl
InChIInChI=1S/C16H14BrClN2O2/c1-22-16(21)14-12(8-19-15(20-14)10-3-4-10)11-6-9(7-17)2-5-13(11)18/h2,5-6,8,10H,3-4,7H2,1H3
InChIKeyHOJNBABRGHFOFS-UHFFFAOYSA-N
MW381.66 g/mol
LogP4.36
Rot. Bonds4

About methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate

methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate (PubChem CID 137362179) has the molecular formula C16H14BrClN2O2 and a molecular weight of 381.66 g/mol. Its IUPAC name is methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate
PubChem CID137362179
Molecular FormulaC16H14BrClN2O2
Molecular Weight381.66 g/mol
Exact Mass379.99
IUPAC Namemethyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(C2CC2)ncc1-c1cc(CBr)ccc1Cl
InChIInChI=1S/C16H14BrClN2O2/c1-22-16(21)14-12(8-19-15(20-14)10-3-4-10)11-6-9(7-17)2-5-13(11)18/h2,5-6,8,10H,3-4,7H2,1H3
InChIKeyHOJNBABRGHFOFS-UHFFFAOYSA-N
XLogP4.36
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.66
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate?
The IUPAC name of methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate (CID 137362179) is methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate is COC(=O)c1nc(C2CC2)ncc1-c1cc(CBr)ccc1Cl.
What is the InChIKey of methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate?
The InChIKey is HOJNBABRGHFOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O2/c1-22-16(21)14-12(8-19-15(20-14)10-3-4-10)11-6-9(7-17)2-5-13(11)18/h2,5-6,8,10H,3-4,7H2,1H3.
What are the key properties of methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate?
methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate has a molecular weight of 381.66 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-(bromomethyl)-2-chlorophenyl]-2-cyclopropylpyrimidine-4-carboxylate is sourced from PubChem (CID 137362179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).