1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one

C19H23FN4O2 — CID 93296671

IUPAC1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(Oc3cccc(F)c3)ncn2)C[C@H]1C
InChIInChI=1S/C19H23FN4O2/c1-3-5-19(25)24-9-8-23(12-14(24)2)17-11-18(22-13-21-17)26-16-7-4-6-15(20)10-16/h4,6-7,10-11,13-14H,3,5,8-9,12H2,1-2H3/t14-/m1/s1
InChIKeyOBUYJJSEMGKOOQ-CQSZACIVSA-N
MW358.42 g/mol
LogP3.25
Rot. Bonds5

About 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one

1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one (PubChem CID 93296671) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
PubChem CID93296671
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(c2cc(Oc3cccc(F)c3)ncn2)C[C@H]1C
InChIInChI=1S/C19H23FN4O2/c1-3-5-19(25)24-9-8-23(12-14(24)2)17-11-18(22-13-21-17)26-16-7-4-6-15(20)10-16/h4,6-7,10-11,13-14H,3,5,8-9,12H2,1-2H3/t14-/m1/s1
InChIKeyOBUYJJSEMGKOOQ-CQSZACIVSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one?
The IUPAC name of 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one (CID 93296671) is 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(c2cc(Oc3cccc(F)c3)ncn2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one?
The InChIKey is OBUYJJSEMGKOOQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-3-5-19(25)24-9-8-23(12-14(24)2)17-11-18(22-13-21-17)26-16-7-4-6-15(20)10-16/h4,6-7,10-11,13-14H,3,5,8-9,12H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one?
1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one has a molecular weight of 358.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one is sourced from PubChem (CID 93296671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).