8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline

C22H18FN3O — CID 58763212

IUPAC8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline
SMILESCCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C22H18FN3O/c1-2-27-21-19(22-24-10-3-11-25-22)9-6-17-13-16(14-26-20(17)21)12-15-4-7-18(23)8-5-15/h3-11,13-14H,2,12H2,1H3
InChIKeyOQWSFVQMSRACRA-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.82
Rot. Bonds5

About 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline

8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline (PubChem CID 58763212) has the molecular formula C22H18FN3O and a molecular weight of 359.40 g/mol. Its IUPAC name is 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline.

Molecular Properties

Compound Name8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline
PubChem CID58763212
Molecular FormulaC22H18FN3O
Molecular Weight359.40 g/mol
Exact Mass359.14
IUPAC Name8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline
SMILESCCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C22H18FN3O/c1-2-27-21-19(22-24-10-3-11-25-22)9-6-17-13-16(14-26-20(17)21)12-15-4-7-18(23)8-5-15/h3-11,13-14H,2,12H2,1H3
InChIKeyOQWSFVQMSRACRA-UHFFFAOYSA-N
XLogP4.82
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline?
The IUPAC name of 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline (CID 58763212) is 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline.
What is the SMILES notation for 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline?
The canonical SMILES for 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline is CCOc1c(-c2ncccn2)ccc2cc(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline?
The InChIKey is OQWSFVQMSRACRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O/c1-2-27-21-19(22-24-10-3-11-25-22)9-6-17-13-16(14-26-20(17)21)12-15-4-7-18(23)8-5-15/h3-11,13-14H,2,12H2,1H3.
What are the key properties of 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline?
8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline has a molecular weight of 359.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-3-[(4-fluorophenyl)methyl]-7-pyrimidin-2-ylquinoline is sourced from PubChem (CID 58763212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).