(2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine

C21H24FN5O2 — CID 125006919

IUPAC(2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine
SMILESCc1cc(C)nc(N2CCO[C@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1
InChIInChI=1S/C21H24FN5O2/c1-14-10-15(2)24-21(23-14)27-7-9-29-20(13-27)19-12-17(25-26-19)6-8-28-18-5-3-4-16(22)11-18/h3-5,10-12,20H,6-9,13H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyUJSCSIIRZSTOEJ-FQEVSTJZSA-N
MW397.45 g/mol
LogP3.16
Rot. Bonds6

About (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine

(2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine (PubChem CID 125006919) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine.

Molecular Properties

Compound Name(2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine
PubChem CID125006919
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name(2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine
SMILESCc1cc(C)nc(N2CCO[C@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1
InChIInChI=1S/C21H24FN5O2/c1-14-10-15(2)24-21(23-14)27-7-9-29-20(13-27)19-12-17(25-26-19)6-8-28-18-5-3-4-16(22)11-18/h3-5,10-12,20H,6-9,13H2,1-2H3,(H,25,26)/t20-/m0/s1
InChIKeyUJSCSIIRZSTOEJ-FQEVSTJZSA-N
XLogP3.16
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine?
The IUPAC name of (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine (CID 125006919) is (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine.
What is the SMILES notation for (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine?
The canonical SMILES for (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine is Cc1cc(C)nc(N2CCO[C@H](c3cc(CCOc4cccc(F)c4)[nH]n3)C2)n1.
What is the InChIKey of (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine?
The InChIKey is UJSCSIIRZSTOEJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14-10-15(2)24-21(23-14)27-7-9-29-20(13-27)19-12-17(25-26-19)6-8-28-18-5-3-4-16(22)11-18/h3-5,10-12,20H,6-9,13H2,1-2H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine?
(2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine has a molecular weight of 397.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4,6-dimethylpyrimidin-2-yl)-2-[5-[2-(3-fluorophenoxy)ethyl]-1H-pyrazol-3-yl]morpholine is sourced from PubChem (CID 125006919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).