2,4,5-trichloro-1,4-dihydropyrimidine

C4H3Cl3N2 — CID 19809821

IUPAC2,4,5-trichloro-1,4-dihydropyrimidine
SMILESClC1=CNC(Cl)=NC1Cl
InChIInChI=1S/C4H3Cl3N2/c5-2-1-8-4(7)9-3(2)6/h1,3H,(H,8,9)
InChIKeyDTUMMMPRNQOUEW-UHFFFAOYSA-N
MW185.44 g/mol
LogP1.83
Rot. Bonds

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

2,4,5-trichloro-1,4-dihydropyrimidine (PubChem CID 19809821) has the molecular formula C4H3Cl3N2 and a molecular weight of 185.44 g/mol. Its IUPAC name is 2,4,5-trichloro-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2,4,5-trichloro-1,4-dihydropyrimidine
PubChem CID19809821
Molecular FormulaC4H3Cl3N2
Molecular Weight185.44 g/mol
Exact Mass183.94
IUPAC Name2,4,5-trichloro-1,4-dihydropyrimidine
SMILESClC1=CNC(Cl)=NC1Cl
InChIInChI=1S/C4H3Cl3N2/c5-2-1-8-4(7)9-3(2)6/h1,3H,(H,8,9)
InChIKeyDTUMMMPRNQOUEW-UHFFFAOYSA-N
XLogP1.83
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.44
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-1,4-dihydropyrimidine?
The IUPAC name of 2,4,5-trichloro-1,4-dihydropyrimidine (CID 19809821) is 2,4,5-trichloro-1,4-dihydropyrimidine.
What is the SMILES notation for 2,4,5-trichloro-1,4-dihydropyrimidine?
The canonical SMILES for 2,4,5-trichloro-1,4-dihydropyrimidine is ClC1=CNC(Cl)=NC1Cl.
What is the InChIKey of 2,4,5-trichloro-1,4-dihydropyrimidine?
The InChIKey is DTUMMMPRNQOUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3N2/c5-2-1-8-4(7)9-3(2)6/h1,3H,(H,8,9).
What are the key properties of 2,4,5-trichloro-1,4-dihydropyrimidine?
2,4,5-trichloro-1,4-dihydropyrimidine has a molecular weight of 185.44 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-1,4-dihydropyrimidine is sourced from PubChem (CID 19809821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).