2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile

C8H7BrClN3 — CID 130857336

IUPAC2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile
SMILESCc1nc(C(C#N)CCl)ncc1Br
InChIInChI=1S/C8H7BrClN3/c1-5-7(9)4-12-8(13-5)6(2-10)3-11/h4,6H,2H2,1H3
InChIKeyICYGQFSMHYLLQA-UHFFFAOYSA-N
MW260.52 g/mol
LogP2.39
Rot. Bonds2

About 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile

2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile (PubChem CID 130857336) has the molecular formula C8H7BrClN3 and a molecular weight of 260.52 g/mol. Its IUPAC name is 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile.

Molecular Properties

Compound Name2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile
PubChem CID130857336
Molecular FormulaC8H7BrClN3
Molecular Weight260.52 g/mol
Exact Mass258.95
IUPAC Name2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile
SMILESCc1nc(C(C#N)CCl)ncc1Br
InChIInChI=1S/C8H7BrClN3/c1-5-7(9)4-12-8(13-5)6(2-10)3-11/h4,6H,2H2,1H3
InChIKeyICYGQFSMHYLLQA-UHFFFAOYSA-N
XLogP2.39
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-4-methylpyrimidine
CID 12461863
5-Bromo-2,4-dimethylpyrimidine
CID 12490579
5-Chloro-4-methylpyrimidine-2-carbonitrile
CID 13860976
5-Bromo-2-chloro-4-methylpyrimidine
CID 20600736
5-Bromo-4-methyl-2-(trifluoromethyl)pyrimidine
CID 68841653
5-Bromo-2-ethyl-4-methylpyrimidine
CID 82374727
5-Bromo-2-chloropyrimidine-4-carbonitrile
CID 131422349
5-Bromo-2-methylpyrimidine-4-carbonitrile
CID 131886075
5-Bromo-4-(chloromethyl)-2-fluoropyrimidine
CID 17804385
5-Bromo-2-methyl-4-(trifluoromethyl)pyrimidine
CID 82374749
5-Bromo-4-(difluoromethyl)-2-methylpyrimidine
CID 105480198
5-Bromo-2-(1,1-difluoroethyl)-4-methylpyrimidine
CID 150163663

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile?
The IUPAC name of 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile (CID 130857336) is 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile.
What is the SMILES notation for 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile?
The canonical SMILES for 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile is Cc1nc(C(C#N)CCl)ncc1Br.
What is the InChIKey of 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile?
The InChIKey is ICYGQFSMHYLLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClN3/c1-5-7(9)4-12-8(13-5)6(2-10)3-11/h4,6H,2H2,1H3.
What are the key properties of 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile?
2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile has a molecular weight of 260.52 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-methylpyrimidin-2-yl)-3-chloropropanenitrile is sourced from PubChem (CID 130857336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).