2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine

C7H7Cl3N2 — CID 135310534

IUPAC2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine
SMILESClC1=NC(C2CC2)C(Cl)=C(Cl)N1
InChIInChI=1S/C7H7Cl3N2/c8-4-5(3-1-2-3)11-7(10)12-6(4)9/h3,5H,1-2H2,(H,11,12)
InChIKeyXVXMTFJSNNJJOL-UHFFFAOYSA-N
MW225.51 g/mol
LogP2.61
Rot. Bonds1

About 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine

2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine (PubChem CID 135310534) has the molecular formula C7H7Cl3N2 and a molecular weight of 225.51 g/mol. Its IUPAC name is 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine
PubChem CID135310534
Molecular FormulaC7H7Cl3N2
Molecular Weight225.51 g/mol
Exact Mass223.97
IUPAC Name2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine
SMILESClC1=NC(C2CC2)C(Cl)=C(Cl)N1
InChIInChI=1S/C7H7Cl3N2/c8-4-5(3-1-2-3)11-7(10)12-6(4)9/h3,5H,1-2H2,(H,11,12)
InChIKeyXVXMTFJSNNJJOL-UHFFFAOYSA-N
XLogP2.61
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.51
LogP ≤ 52.61
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 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine?
The IUPAC name of 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine (CID 135310534) is 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine.
What is the SMILES notation for 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine?
The canonical SMILES for 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine is ClC1=NC(C2CC2)C(Cl)=C(Cl)N1.
What is the InChIKey of 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine?
The InChIKey is XVXMTFJSNNJJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl3N2/c8-4-5(3-1-2-3)11-7(10)12-6(4)9/h3,5H,1-2H2,(H,11,12).
What are the key properties of 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine?
2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine has a molecular weight of 225.51 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-4-cyclopropyl-1,4-dihydropyrimidine is sourced from PubChem (CID 135310534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).