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

C18H17F4N5O3 — CID 175815801

IUPAC6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
SMILESC[C@@]1(COc2ncc3c(n2)CNC(=O)O3)C[C@@H](F)CN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H17F4N5O3/c1-17(9-29-15-24-7-13-12(26-15)6-25-16(28)30-13)4-10(19)8-27(17)11-2-3-14(23-5-11)18(20,21)22/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,25,28)/t10-,17+/m1/s1
InChIKeyFJZFXUDLMZPHJU-QGHHPUGFSA-N
MW427.36 g/mol
LogP2.88
Rot. Bonds4

About 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (PubChem CID 175815801) has the molecular formula C18H17F4N5O3 and a molecular weight of 427.36 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
PubChem CID175815801
Molecular FormulaC18H17F4N5O3
Molecular Weight427.36 g/mol
Exact Mass427.13
IUPAC Name6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
SMILESC[C@@]1(COc2ncc3c(n2)CNC(=O)O3)C[C@@H](F)CN1c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H17F4N5O3/c1-17(9-29-15-24-7-13-12(26-15)6-25-16(28)30-13)4-10(19)8-27(17)11-2-3-14(23-5-11)18(20,21)22/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,25,28)/t10-,17+/m1/s1
InChIKeyFJZFXUDLMZPHJU-QGHHPUGFSA-N
XLogP2.88
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (CID 175815801) is 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one is C[C@@]1(COc2ncc3c(n2)CNC(=O)O3)C[C@@H](F)CN1c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The InChIKey is FJZFXUDLMZPHJU-QGHHPUGFSA-N. The full InChI is InChI=1S/C18H17F4N5O3/c1-17(9-29-15-24-7-13-12(26-15)6-25-16(28)30-13)4-10(19)8-27(17)11-2-3-14(23-5-11)18(20,21)22/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,25,28)/t10-,17+/m1/s1.
What are the key properties of 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-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-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one has a molecular weight of 427.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4R)-4-fluoro-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one is sourced from PubChem (CID 175815801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).