3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

C18H22FN3O2 — CID 72949657

IUPAC3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3[C@H](C)COC[C@H]3C)c(F)c2)c(C)n1
InChIInChI=1S/C18H22FN3O2/c1-11-7-18(23)22(14(4)20-11)15-5-6-17(16(19)8-15)21-12(2)9-24-10-13(21)3/h5-8,12-13H,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyAPBHHEHMGFPXLB-CHWSQXEVSA-N
MW331.39 g/mol
LogP2.60
Rot. Bonds2

About 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one

3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (PubChem CID 72949657) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
PubChem CID72949657
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one
SMILESCc1cc(=O)n(-c2ccc(N3[C@H](C)COC[C@H]3C)c(F)c2)c(C)n1
InChIInChI=1S/C18H22FN3O2/c1-11-7-18(23)22(14(4)20-11)15-5-6-17(16(19)8-15)21-12(2)9-24-10-13(21)3/h5-8,12-13H,9-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyAPBHHEHMGFPXLB-CHWSQXEVSA-N
XLogP2.60
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one (CID 72949657) is 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is Cc1cc(=O)n(-c2ccc(N3[C@H](C)COC[C@H]3C)c(F)c2)c(C)n1.
What is the InChIKey of 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
The InChIKey is APBHHEHMGFPXLB-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-11-7-18(23)22(14(4)20-11)15-5-6-17(16(19)8-15)21-12(2)9-24-10-13(21)3/h5-8,12-13H,9-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one?
3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one has a molecular weight of 331.39 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-3-fluorophenyl]-2,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 72949657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).