5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine

C18H14Cl2FN3O — CID 59231673

IUPAC5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine
SMILESCc1ncc(-c2cncnc2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c1-10-16(5-12(8-24-10)13-6-22-9-23-7-13)25-11(2)17-14(19)3-4-15(21)18(17)20/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyHCZMRVGDZXIJPF-LLVKDONJSA-N
MW378.23 g/mol
LogP5.43
Rot. Bonds4

About 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine

5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine (PubChem CID 59231673) has the molecular formula C18H14Cl2FN3O and a molecular weight of 378.23 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine
PubChem CID59231673
Molecular FormulaC18H14Cl2FN3O
Molecular Weight378.23 g/mol
Exact Mass377.05
IUPAC Name5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine
SMILESCc1ncc(-c2cncnc2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C18H14Cl2FN3O/c1-10-16(5-12(8-24-10)13-6-22-9-23-7-13)25-11(2)17-14(19)3-4-15(21)18(17)20/h3-9,11H,1-2H3/t11-/m1/s1
InChIKeyHCZMRVGDZXIJPF-LLVKDONJSA-N
XLogP5.43
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.23
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine?
The IUPAC name of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine (CID 59231673) is 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine is Cc1ncc(-c2cncnc2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine?
The InChIKey is HCZMRVGDZXIJPF-LLVKDONJSA-N. The full InChI is InChI=1S/C18H14Cl2FN3O/c1-10-16(5-12(8-24-10)13-6-22-9-23-7-13)25-11(2)17-14(19)3-4-15(21)18(17)20/h3-9,11H,1-2H3/t11-/m1/s1.
What are the key properties of 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine?
5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine has a molecular weight of 378.23 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]pyrimidine is sourced from PubChem (CID 59231673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).