5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine

C13H12BrCl2N3 — CID 114205763

IUPAC5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2ncc(Cl)cc2Cl)ncc1CBr
InChIInChI=1S/C13H12BrCl2N3/c1-7(2)11-8(4-14)5-18-13(19-11)12-10(16)3-9(15)6-17-12/h3,5-7H,4H2,1-2H3
InChIKeyMGHOWZVSDOIGGE-UHFFFAOYSA-N
MW361.07 g/mol
LogP4.86
Rot. Bonds3

About 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine

5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine (PubChem CID 114205763) has the molecular formula C13H12BrCl2N3 and a molecular weight of 361.07 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine
PubChem CID114205763
Molecular FormulaC13H12BrCl2N3
Molecular Weight361.07 g/mol
Exact Mass358.96
IUPAC Name5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2ncc(Cl)cc2Cl)ncc1CBr
InChIInChI=1S/C13H12BrCl2N3/c1-7(2)11-8(4-14)5-18-13(19-11)12-10(16)3-9(15)6-17-12/h3,5-7H,4H2,1-2H3
InChIKeyMGHOWZVSDOIGGE-UHFFFAOYSA-N
XLogP4.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.07
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine (CID 114205763) is 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine is CC(C)c1nc(-c2ncc(Cl)cc2Cl)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine?
The InChIKey is MGHOWZVSDOIGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2N3/c1-7(2)11-8(4-14)5-18-13(19-11)12-10(16)3-9(15)6-17-12/h3,5-7H,4H2,1-2H3.
What are the key properties of 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine?
5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine has a molecular weight of 361.07 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(3,5-dichloro-2-pyridinyl)-4-propan-2-ylpyrimidine is sourced from PubChem (CID 114205763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).