4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine

C15H15ClF3N3O — CID 51049656

IUPAC4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1
InChIInChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)
InChIKeySHQYMCWXQPPEMC-UHFFFAOYSA-N
MW345.75 g/mol
LogP4.41
Rot. Bonds5

About 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine

4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine (PubChem CID 51049656) has the molecular formula C15H15ClF3N3O and a molecular weight of 345.75 g/mol. Its IUPAC name is 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
PubChem CID51049656
Molecular FormulaC15H15ClF3N3O
Molecular Weight345.75 g/mol
Exact Mass345.09
IUPAC Name4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1
InChIInChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22)
InChIKeySHQYMCWXQPPEMC-UHFFFAOYSA-N
XLogP4.41
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine (CID 51049656) is 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine is Cc1cc(-c2c(Cl)cccc2OCCCC(F)(F)F)nc(N)n1.
What is the InChIKey of 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
The InChIKey is SHQYMCWXQPPEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O/c1-9-8-11(22-14(20)21-9)13-10(16)4-2-5-12(13)23-7-3-6-15(17,18)19/h2,4-5,8H,3,6-7H2,1H3,(H2,20,21,22).
What are the key properties of 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine has a molecular weight of 345.75 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 51049656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).