2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one

C17H21FN4O2 — CID 70312086

IUPAC2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one
SMILESCCn1c(N2CCO[C@@H](C)[C@H]2C)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C17H21FN4O2/c1-4-21-16(23)9-15(13-5-6-19-10-14(13)18)20-17(21)22-7-8-24-12(3)11(22)2/h5-6,9-12H,4,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyVKSLLRASEZJLKP-NEPJUHHUSA-N
MW332.38 g/mol
LogP2.08
Rot. Bonds3

About 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one

2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one (PubChem CID 70312086) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one
PubChem CID70312086
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one
SMILESCCn1c(N2CCO[C@@H](C)[C@H]2C)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C17H21FN4O2/c1-4-21-16(23)9-15(13-5-6-19-10-14(13)18)20-17(21)22-7-8-24-12(3)11(22)2/h5-6,9-12H,4,7-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyVKSLLRASEZJLKP-NEPJUHHUSA-N
XLogP2.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one?
The IUPAC name of 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one (CID 70312086) is 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one.
What is the SMILES notation for 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one?
The canonical SMILES for 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one is CCn1c(N2CCO[C@@H](C)[C@H]2C)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one?
The InChIKey is VKSLLRASEZJLKP-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H21FN4O2/c1-4-21-16(23)9-15(13-5-6-19-10-14(13)18)20-17(21)22-7-8-24-12(3)11(22)2/h5-6,9-12H,4,7-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one?
2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one has a molecular weight of 332.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-3-ethyl-6-(3-fluoro-4-pyridinyl)pyrimidin-4-one is sourced from PubChem (CID 70312086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).