2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine

C17H12ClF3N2 — CID 162548971

IUPAC2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine
SMILESFC(F)(F)c1ccccc1C1C=C(c2ccccc2)NC(Cl)=N1
InChIInChI=1S/C17H12ClF3N2/c18-16-22-14(11-6-2-1-3-7-11)10-15(23-16)12-8-4-5-9-13(12)17(19,20)21/h1-10,15H,(H,22,23)
InChIKeyUMCSGAHVQBBTHT-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.99
Rot. Bonds2

About 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine

2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine (PubChem CID 162548971) has the molecular formula C17H12ClF3N2 and a molecular weight of 336.74 g/mol. Its IUPAC name is 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine.

Molecular Properties

Compound Name2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine
PubChem CID162548971
Molecular FormulaC17H12ClF3N2
Molecular Weight336.74 g/mol
Exact Mass336.06
IUPAC Name2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine
SMILESFC(F)(F)c1ccccc1C1C=C(c2ccccc2)NC(Cl)=N1
InChIInChI=1S/C17H12ClF3N2/c18-16-22-14(11-6-2-1-3-7-11)10-15(23-16)12-8-4-5-9-13(12)17(19,20)21/h1-10,15H,(H,22,23)
InChIKeyUMCSGAHVQBBTHT-UHFFFAOYSA-N
XLogP4.99
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.99
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-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine?
The IUPAC name of 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine (CID 162548971) is 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine.
What is the SMILES notation for 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine?
The canonical SMILES for 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine is FC(F)(F)c1ccccc1C1C=C(c2ccccc2)NC(Cl)=N1.
What is the InChIKey of 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine?
The InChIKey is UMCSGAHVQBBTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2/c18-16-22-14(11-6-2-1-3-7-11)10-15(23-16)12-8-4-5-9-13(12)17(19,20)21/h1-10,15H,(H,22,23).
What are the key properties of 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine?
2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine has a molecular weight of 336.74 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-phenyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine is sourced from PubChem (CID 162548971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).