5-bromo-2-chloro-1,4-dihydropyrimidine

C4H4BrClN2 — CID 118671885

IUPAC5-bromo-2-chloro-1,4-dihydropyrimidine
SMILESClC1=NCC(Br)=CN1
InChIInChI=1S/C4H4BrClN2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8)
InChIKeyALJZDKBTDKYHMP-UHFFFAOYSA-N
MW195.45 g/mol
LogP1.42
Rot. Bonds

About 5-bromo-2-chloro-1,4-dihydropyrimidine

5-bromo-2-chloro-1,4-dihydropyrimidine (PubChem CID 118671885) has the molecular formula C4H4BrClN2 and a molecular weight of 195.45 g/mol. Its IUPAC name is 5-bromo-2-chloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-1,4-dihydropyrimidine
PubChem CID118671885
Molecular FormulaC4H4BrClN2
Molecular Weight195.45 g/mol
Exact Mass193.92
IUPAC Name5-bromo-2-chloro-1,4-dihydropyrimidine
SMILESClC1=NCC(Br)=CN1
InChIInChI=1S/C4H4BrClN2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8)
InChIKeyALJZDKBTDKYHMP-UHFFFAOYSA-N
XLogP1.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-1,4-dihydropyrimidine?
The IUPAC name of 5-bromo-2-chloro-1,4-dihydropyrimidine (CID 118671885) is 5-bromo-2-chloro-1,4-dihydropyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-1,4-dihydropyrimidine?
The canonical SMILES for 5-bromo-2-chloro-1,4-dihydropyrimidine is ClC1=NCC(Br)=CN1.
What is the InChIKey of 5-bromo-2-chloro-1,4-dihydropyrimidine?
The InChIKey is ALJZDKBTDKYHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BrClN2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8).
What are the key properties of 5-bromo-2-chloro-1,4-dihydropyrimidine?
5-bromo-2-chloro-1,4-dihydropyrimidine has a molecular weight of 195.45 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-1,4-dihydropyrimidine is sourced from PubChem (CID 118671885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).