5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine

C23H23ClFN3O2 — CID 58019926

IUPAC5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine
SMILESCOc1ccc(Cc2cnc(O[C@@H]3CCN(C)C3)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClFN3O2/c1-28-9-8-19(14-28)30-23-26-12-15(13-27-23)10-17-6-7-20(29-2)21(22(17)25)16-4-3-5-18(24)11-16/h3-7,11-13,19H,8-10,14H2,1-2H3/t19-/m1/s1
InChIKeyWIPJGVIDIBZWFO-LJQANCHMSA-N
MW427.91 g/mol
LogP4.62
Rot. Bonds6

About 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine

5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine (PubChem CID 58019926) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine.

Molecular Properties

Compound Name5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine
PubChem CID58019926
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine
SMILESCOc1ccc(Cc2cnc(O[C@@H]3CCN(C)C3)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H23ClFN3O2/c1-28-9-8-19(14-28)30-23-26-12-15(13-27-23)10-17-6-7-20(29-2)21(22(17)25)16-4-3-5-18(24)11-16/h3-7,11-13,19H,8-10,14H2,1-2H3/t19-/m1/s1
InChIKeyWIPJGVIDIBZWFO-LJQANCHMSA-N
XLogP4.62
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine?
The IUPAC name of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine (CID 58019926) is 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine.
What is the SMILES notation for 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine?
The canonical SMILES for 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine is COc1ccc(Cc2cnc(O[C@@H]3CCN(C)C3)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine?
The InChIKey is WIPJGVIDIBZWFO-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-28-9-8-19(14-28)30-23-26-12-15(13-27-23)10-17-6-7-20(29-2)21(22(17)25)16-4-3-5-18(24)11-16/h3-7,11-13,19H,8-10,14H2,1-2H3/t19-/m1/s1.
What are the key properties of 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine?
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine has a molecular weight of 427.91 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine is sourced from PubChem (CID 58019926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).