4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine

C21H20ClFN4O — CID 167960842

IUPAC4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine
SMILESFc1ccc(Cc2nccc(N3CCC(Oc4cncc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C21H20ClFN4O/c22-16-12-19(14-24-13-16)28-18-6-9-27(10-7-18)21-5-8-25-20(26-21)11-15-1-3-17(23)4-2-15/h1-5,8,12-14,18H,6-7,9-11H2
InChIKeyUAMBIWNDIPPVIT-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.30
Rot. Bonds5

About 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine

4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine (PubChem CID 167960842) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine.

Molecular Properties

Compound Name4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine
PubChem CID167960842
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine
SMILESFc1ccc(Cc2nccc(N3CCC(Oc4cncc(Cl)c4)CC3)n2)cc1
InChIInChI=1S/C21H20ClFN4O/c22-16-12-19(14-24-13-16)28-18-6-9-27(10-7-18)21-5-8-25-20(26-21)11-15-1-3-17(23)4-2-15/h1-5,8,12-14,18H,6-7,9-11H2
InChIKeyUAMBIWNDIPPVIT-UHFFFAOYSA-N
XLogP4.30
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine?
The IUPAC name of 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine (CID 167960842) is 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine.
What is the SMILES notation for 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine?
The canonical SMILES for 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine is Fc1ccc(Cc2nccc(N3CCC(Oc4cncc(Cl)c4)CC3)n2)cc1.
What is the InChIKey of 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine?
The InChIKey is UAMBIWNDIPPVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c22-16-12-19(14-24-13-16)28-18-6-9-27(10-7-18)21-5-8-25-20(26-21)11-15-1-3-17(23)4-2-15/h1-5,8,12-14,18H,6-7,9-11H2.
What are the key properties of 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine?
4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine has a molecular weight of 398.87 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-chloro-3-pyridinyl)oxy]piperidin-1-yl]-2-[(4-fluorophenyl)methyl]pyrimidine is sourced from PubChem (CID 167960842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).