2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine

C21H19Cl2FN4 — CID 24853493

IUPAC2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine
SMILESCC1CCN(c2cc(-c3ncccn3)nc(Cl)c2-c2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H19Cl2FN4/c1-13-6-10-28(11-7-13)17-12-16(21-25-8-3-9-26-21)27-20(23)19(17)18-14(22)4-2-5-15(18)24/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyGIBHUHWGMAYHEG-UHFFFAOYSA-N
MW417.32 g/mol
LogP5.89
Rot. Bonds3

About 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine

2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine (PubChem CID 24853493) has the molecular formula C21H19Cl2FN4 and a molecular weight of 417.32 g/mol. Its IUPAC name is 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine
PubChem CID24853493
Molecular FormulaC21H19Cl2FN4
Molecular Weight417.32 g/mol
Exact Mass416.10
IUPAC Name2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine
SMILESCC1CCN(c2cc(-c3ncccn3)nc(Cl)c2-c2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H19Cl2FN4/c1-13-6-10-28(11-7-13)17-12-16(21-25-8-3-9-26-21)27-20(23)19(17)18-14(22)4-2-5-15(18)24/h2-5,8-9,12-13H,6-7,10-11H2,1H3
InChIKeyGIBHUHWGMAYHEG-UHFFFAOYSA-N
XLogP5.89
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.32
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine?
The IUPAC name of 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine (CID 24853493) is 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine.
What is the SMILES notation for 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine?
The canonical SMILES for 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine is CC1CCN(c2cc(-c3ncccn3)nc(Cl)c2-c2c(F)cccc2Cl)CC1.
What is the InChIKey of 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine?
The InChIKey is GIBHUHWGMAYHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4/c1-13-6-10-28(11-7-13)17-12-16(21-25-8-3-9-26-21)27-20(23)19(17)18-14(22)4-2-5-15(18)24/h2-5,8-9,12-13H,6-7,10-11H2,1H3.
What are the key properties of 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine?
2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine has a molecular weight of 417.32 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-5-(2-chloro-6-fluorophenyl)-4-(4-methylpiperidin-1-yl)-2-pyridinyl]pyrimidine is sourced from PubChem (CID 24853493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).