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

C15H14Cl2F3N3O — CID 53239287

IUPAC4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)nc(N)n1
InChIInChI=1S/C15H14Cl2F3N3O/c1-8-5-11(23-14(21)22-8)13-10(17)6-9(16)7-12(13)24-4-2-3-15(18,19)20/h5-7H,2-4H2,1H3,(H2,21,22,23)
InChIKeyGBFWYMWIESHQSG-UHFFFAOYSA-N
MW380.20 g/mol
LogP5.06
Rot. Bonds5

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

4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine (PubChem CID 53239287) has the molecular formula C15H14Cl2F3N3O and a molecular weight of 380.20 g/mol. Its IUPAC name is 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
PubChem CID53239287
Molecular FormulaC15H14Cl2F3N3O
Molecular Weight380.20 g/mol
Exact Mass379.05
IUPAC Name4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine
SMILESCc1cc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)nc(N)n1
InChIInChI=1S/C15H14Cl2F3N3O/c1-8-5-11(23-14(21)22-8)13-10(17)6-9(16)7-12(13)24-4-2-3-15(18,19)20/h5-7H,2-4H2,1H3,(H2,21,22,23)
InChIKeyGBFWYMWIESHQSG-UHFFFAOYSA-N
XLogP5.06
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.20
LogP ≤ 55.06
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-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine (CID 53239287) is 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine is Cc1cc(-c2c(Cl)cc(Cl)cc2OCCCC(F)(F)F)nc(N)n1.
What is the InChIKey of 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
The InChIKey is GBFWYMWIESHQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O/c1-8-5-11(23-14(21)22-8)13-10(17)6-9(16)7-12(13)24-4-2-3-15(18,19)20/h5-7H,2-4H2,1H3,(H2,21,22,23).
What are the key properties of 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine?
4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine has a molecular weight of 380.20 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-dichloro-6-(4,4,4-trifluorobutoxy)phenyl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 53239287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).