6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one

C22H27FN6O4 — CID 175815981

IUPAC6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
SMILESC[C@@H]1COCCN1c1ccc(N2C[C@H](F)C[C@@]2(C)COc2ncc3c(n2)CNC(=O)O3)cn1
InChIInChI=1S/C22H27FN6O4/c1-14-12-31-6-5-28(14)19-4-3-16(8-24-19)29-11-15(23)7-22(29,2)13-32-20-25-10-18-17(27-20)9-26-21(30)33-18/h3-4,8,10,14-15H,5-7,9,11-13H2,1-2H3,(H,26,30)/t14-,15-,22+/m1/s1
InChIKeyFVJZGQBHNCIRJJ-HLFMIMNKSA-N
MW458.49 g/mol
LogP2.08
Rot. Bonds5

About 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one

6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (PubChem CID 175815981) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
PubChem CID175815981
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
SMILESC[C@@H]1COCCN1c1ccc(N2C[C@H](F)C[C@@]2(C)COc2ncc3c(n2)CNC(=O)O3)cn1
InChIInChI=1S/C22H27FN6O4/c1-14-12-31-6-5-28(14)19-4-3-16(8-24-19)29-11-15(23)7-22(29,2)13-32-20-25-10-18-17(27-20)9-26-21(30)33-18/h3-4,8,10,14-15H,5-7,9,11-13H2,1-2H3,(H,26,30)/t14-,15-,22+/m1/s1
InChIKeyFVJZGQBHNCIRJJ-HLFMIMNKSA-N
XLogP2.08
TPSA101.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The IUPAC name of 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (CID 175815981) is 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one.
What is the SMILES notation for 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The canonical SMILES for 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one is C[C@@H]1COCCN1c1ccc(N2C[C@H](F)C[C@@]2(C)COc2ncc3c(n2)CNC(=O)O3)cn1.
What is the InChIKey of 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The InChIKey is FVJZGQBHNCIRJJ-HLFMIMNKSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-14-12-31-6-5-28(14)19-4-3-16(8-24-19)29-11-15(23)7-22(29,2)13-32-20-25-10-18-17(27-20)9-26-21(30)33-18/h3-4,8,10,14-15H,5-7,9,11-13H2,1-2H3,(H,26,30)/t14-,15-,22+/m1/s1.
What are the key properties of 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one has a molecular weight of 458.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-[(3R)-3-methylmorpholin-4-yl]-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one is sourced from PubChem (CID 175815981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).