(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate

C18H18BrN5O2 — CID 71937397

IUPAC(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)Oc3cccnc3Br)c2C)n1
InChIInChI=1S/C18H18BrN5O2/c1-10-8-11(2)22-18(21-10)24-13(4)14(12(3)23-24)9-16(25)26-15-6-5-7-20-17(15)19/h5-8H,9H2,1-4H3
InChIKeyLHZIPQYKFKRAEE-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.20
Rot. Bonds4

About (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate

(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 71937397) has the molecular formula C18H18BrN5O2 and a molecular weight of 416.28 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID71937397
Molecular FormulaC18H18BrN5O2
Molecular Weight416.28 g/mol
Exact Mass415.06
IUPAC Name(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)Oc3cccnc3Br)c2C)n1
InChIInChI=1S/C18H18BrN5O2/c1-10-8-11(2)22-18(21-10)24-13(4)14(12(3)23-24)9-16(25)26-15-6-5-7-20-17(15)19/h5-8H,9H2,1-4H3
InChIKeyLHZIPQYKFKRAEE-UHFFFAOYSA-N
XLogP3.20
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate 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 (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate (CID 71937397) is (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate is Cc1cc(C)nc(-n2nc(C)c(CC(=O)Oc3cccnc3Br)c2C)n1.
What is the InChIKey of (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is LHZIPQYKFKRAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O2/c1-10-8-11(2)22-18(21-10)24-13(4)14(12(3)23-24)9-16(25)26-15-6-5-7-20-17(15)19/h5-8H,9H2,1-4H3.
What are the key properties of (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate?
(2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 416.28 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 71937397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).