2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine

C7H9Cl3N2 — CID 143620786

IUPAC2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine
SMILESCC(C)C1=C(Cl)NC(Cl)=NC1Cl
InChIInChI=1S/C7H9Cl3N2/c1-3(2)4-5(8)11-7(10)12-6(4)9/h3,5H,1-2H3,(H,11,12)
InChIKeyHCNLICJUMMBYAH-UHFFFAOYSA-N
MW227.52 g/mol
LogP2.86
Rot. Bonds1

About 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine

2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine (PubChem CID 143620786) has the molecular formula C7H9Cl3N2 and a molecular weight of 227.52 g/mol. Its IUPAC name is 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine
PubChem CID143620786
Molecular FormulaC7H9Cl3N2
Molecular Weight227.52 g/mol
Exact Mass225.98
IUPAC Name2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine
SMILESCC(C)C1=C(Cl)NC(Cl)=NC1Cl
InChIInChI=1S/C7H9Cl3N2/c1-3(2)4-5(8)11-7(10)12-6(4)9/h3,5H,1-2H3,(H,11,12)
InChIKeyHCNLICJUMMBYAH-UHFFFAOYSA-N
XLogP2.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.52
LogP ≤ 52.86
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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Related Compounds

2,4-Dichloro-5-ethyl-1,4-dihydropyrimidine
CID 145438720

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine?
The IUPAC name of 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine (CID 143620786) is 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine.
What is the SMILES notation for 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine?
The canonical SMILES for 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine is CC(C)C1=C(Cl)NC(Cl)=NC1Cl.
What is the InChIKey of 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine?
The InChIKey is HCNLICJUMMBYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3N2/c1-3(2)4-5(8)11-7(10)12-6(4)9/h3,5H,1-2H3,(H,11,12).
What are the key properties of 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine?
2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine has a molecular weight of 227.52 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-5-propan-2-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 143620786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).