2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine

C21H20ClFN4O — CID 133294273

IUPAC2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine
SMILESCCc1cc(N2CCOC(c3ccc(F)c(Cl)c3)C2)nc(-c2ccncc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-2-16-12-20(26-21(25-16)14-5-7-24-8-6-14)27-9-10-28-19(13-27)15-3-4-18(23)17(22)11-15/h3-8,11-12,19H,2,9-10,13H2,1H3
InChIKeyCCWYRJOCGGURNH-UHFFFAOYSA-N
MW398.87 g/mol
LogP4.47
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine

2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine (PubChem CID 133294273) has the molecular formula C21H20ClFN4O and a molecular weight of 398.87 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine
PubChem CID133294273
Molecular FormulaC21H20ClFN4O
Molecular Weight398.87 g/mol
Exact Mass398.13
IUPAC Name2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine
SMILESCCc1cc(N2CCOC(c3ccc(F)c(Cl)c3)C2)nc(-c2ccncc2)n1
InChIInChI=1S/C21H20ClFN4O/c1-2-16-12-20(26-21(25-16)14-5-7-24-8-6-14)27-9-10-28-19(13-27)15-3-4-18(23)17(22)11-15/h3-8,11-12,19H,2,9-10,13H2,1H3
InChIKeyCCWYRJOCGGURNH-UHFFFAOYSA-N
XLogP4.47
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine (CID 133294273) is 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine is CCc1cc(N2CCOC(c3ccc(F)c(Cl)c3)C2)nc(-c2ccncc2)n1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine?
The InChIKey is CCWYRJOCGGURNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O/c1-2-16-12-20(26-21(25-16)14-5-7-24-8-6-14)27-9-10-28-19(13-27)15-3-4-18(23)17(22)11-15/h3-8,11-12,19H,2,9-10,13H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine?
2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine has a molecular weight of 398.87 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-4-(6-ethyl-2-pyridin-4-ylpyrimidin-4-yl)morpholine is sourced from PubChem (CID 133294273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).