4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine

C13H10ClF3N2 — CID 113324556

IUPAC4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine
SMILESCCCc1c(Cl)ncnc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C13H10ClF3N2/c1-2-3-7-12(18-6-19-13(7)14)8-4-10(16)11(17)5-9(8)15/h4-6H,2-3H2,1H3
InChIKeyQYQMVRABXPDKPY-UHFFFAOYSA-N
MW286.68 g/mol
LogP4.17
Rot. Bonds3

About 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine

4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine (PubChem CID 113324556) has the molecular formula C13H10ClF3N2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine
PubChem CID113324556
Molecular FormulaC13H10ClF3N2
Molecular Weight286.68 g/mol
Exact Mass286.05
IUPAC Name4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine
SMILESCCCc1c(Cl)ncnc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C13H10ClF3N2/c1-2-3-7-12(18-6-19-13(7)14)8-4-10(16)11(17)5-9(8)15/h4-6H,2-3H2,1H3
InChIKeyQYQMVRABXPDKPY-UHFFFAOYSA-N
XLogP4.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine?
The IUPAC name of 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine (CID 113324556) is 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine.
What is the SMILES notation for 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine?
The canonical SMILES for 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine is CCCc1c(Cl)ncnc1-c1cc(F)c(F)cc1F.
What is the InChIKey of 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine?
The InChIKey is QYQMVRABXPDKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2/c1-2-3-7-12(18-6-19-13(7)14)8-4-10(16)11(17)5-9(8)15/h4-6H,2-3H2,1H3.
What are the key properties of 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine?
4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine has a molecular weight of 286.68 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-propyl-6-(2,4,5-trifluorophenyl)pyrimidine is sourced from PubChem (CID 113324556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).