2,5-dichloro-1,4-dihydropyrimidine

C4H4Cl2N2 — CID 173049346

IUPAC2,5-dichloro-1,4-dihydropyrimidine
SMILESClC1=CNC(Cl)=NC1
InChIInChI=1S/C4H4Cl2N2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8)
InChIKeyKQFRYEPQDHWFIR-UHFFFAOYSA-N
MW151.00 g/mol
LogP1.26
Rot. Bonds

About 2,5-dichloro-1,4-dihydropyrimidine

2,5-dichloro-1,4-dihydropyrimidine (PubChem CID 173049346) has the molecular formula C4H4Cl2N2 and a molecular weight of 151.00 g/mol. Its IUPAC name is 2,5-dichloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2,5-dichloro-1,4-dihydropyrimidine
PubChem CID173049346
Molecular FormulaC4H4Cl2N2
Molecular Weight151.00 g/mol
Exact Mass149.98
IUPAC Name2,5-dichloro-1,4-dihydropyrimidine
SMILESClC1=CNC(Cl)=NC1
InChIInChI=1S/C4H4Cl2N2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8)
InChIKeyKQFRYEPQDHWFIR-UHFFFAOYSA-N
XLogP1.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.00
LogP ≤ 51.26
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 2,5-dichloro-1,4-dihydropyrimidine?
The IUPAC name of 2,5-dichloro-1,4-dihydropyrimidine (CID 173049346) is 2,5-dichloro-1,4-dihydropyrimidine.
What is the SMILES notation for 2,5-dichloro-1,4-dihydropyrimidine?
The canonical SMILES for 2,5-dichloro-1,4-dihydropyrimidine is ClC1=CNC(Cl)=NC1.
What is the InChIKey of 2,5-dichloro-1,4-dihydropyrimidine?
The InChIKey is KQFRYEPQDHWFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N2/c5-3-1-7-4(6)8-2-3/h1H,2H2,(H,7,8).
What are the key properties of 2,5-dichloro-1,4-dihydropyrimidine?
2,5-dichloro-1,4-dihydropyrimidine has a molecular weight of 151.00 g/mol, XLogP of 1.26, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-1,4-dihydropyrimidine is sourced from PubChem (CID 173049346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).