5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline

C21H15ClFN3O — CID 58763010

IUPAC5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline
SMILESCOc1c(-c2ncccn2)cc(Cl)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C21H15ClFN3O/c1-27-20-17(21-24-7-2-8-25-21)11-18(22)16-10-14(12-26-19(16)20)9-13-3-5-15(23)6-4-13/h2-8,10-12H,9H2,1H3
InChIKeyBXCLMFIUUCICSU-UHFFFAOYSA-N
MW379.82 g/mol
LogP5.08
Rot. Bonds4

About 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline

5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline (PubChem CID 58763010) has the molecular formula C21H15ClFN3O and a molecular weight of 379.82 g/mol. Its IUPAC name is 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline.

Molecular Properties

Compound Name5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline
PubChem CID58763010
Molecular FormulaC21H15ClFN3O
Molecular Weight379.82 g/mol
Exact Mass379.09
IUPAC Name5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline
SMILESCOc1c(-c2ncccn2)cc(Cl)c2cc(Cc3ccc(F)cc3)cnc12
InChIInChI=1S/C21H15ClFN3O/c1-27-20-17(21-24-7-2-8-25-21)11-18(22)16-10-14(12-26-19(16)20)9-13-3-5-15(23)6-4-13/h2-8,10-12H,9H2,1H3
InChIKeyBXCLMFIUUCICSU-UHFFFAOYSA-N
XLogP5.08
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.82
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline?
The IUPAC name of 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline (CID 58763010) is 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline.
What is the SMILES notation for 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline?
The canonical SMILES for 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline is COc1c(-c2ncccn2)cc(Cl)c2cc(Cc3ccc(F)cc3)cnc12.
What is the InChIKey of 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline?
The InChIKey is BXCLMFIUUCICSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN3O/c1-27-20-17(21-24-7-2-8-25-21)11-18(22)16-10-14(12-26-19(16)20)9-13-3-5-15(23)6-4-13/h2-8,10-12H,9H2,1H3.
What are the key properties of 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline?
5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline has a molecular weight of 379.82 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(4-fluorophenyl)methyl]-8-methoxy-7-pyrimidin-2-ylquinoline is sourced from PubChem (CID 58763010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).