6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid

C19H15BrCl2FN3O2 — CID 90043340

IUPAC6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid
SMILESCCN1C(c2ncccc2F)=NC(CBr)=C(C(=O)O)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15BrCl2FN3O2/c1-2-26-17(11-6-5-10(21)8-12(11)22)15(19(27)28)14(9-20)25-18(26)16-13(23)4-3-7-24-16/h3-8,17H,2,9H2,1H3,(H,27,28)
InChIKeyJGOMGNNXNQRRDE-UHFFFAOYSA-N
MW487.16 g/mol
LogP5.08
Rot. Bonds5

About 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid

6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid (PubChem CID 90043340) has the molecular formula C19H15BrCl2FN3O2 and a molecular weight of 487.16 g/mol. Its IUPAC name is 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid
PubChem CID90043340
Molecular FormulaC19H15BrCl2FN3O2
Molecular Weight487.16 g/mol
Exact Mass484.97
IUPAC Name6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid
SMILESCCN1C(c2ncccc2F)=NC(CBr)=C(C(=O)O)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H15BrCl2FN3O2/c1-2-26-17(11-6-5-10(21)8-12(11)22)15(19(27)28)14(9-20)25-18(26)16-13(23)4-3-7-24-16/h3-8,17H,2,9H2,1H3,(H,27,28)
InChIKeyJGOMGNNXNQRRDE-UHFFFAOYSA-N
XLogP5.08
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.16
LogP ≤ 55.08
H-Bond Donors ≤ 51
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 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid (CID 90043340) is 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid is CCN1C(c2ncccc2F)=NC(CBr)=C(C(=O)O)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid?
The InChIKey is JGOMGNNXNQRRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrCl2FN3O2/c1-2-26-17(11-6-5-10(21)8-12(11)22)15(19(27)28)14(9-20)25-18(26)16-13(23)4-3-7-24-16/h3-8,17H,2,9H2,1H3,(H,27,28).
What are the key properties of 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid?
6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid has a molecular weight of 487.16 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-4-(2,4-dichlorophenyl)-3-ethyl-2-(3-fluoro-2-pyridinyl)-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 90043340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).