6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine

C17H20FN5O2 — CID 175815894

IUPAC6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine
SMILESC[C@@]1(COc2ncc3c(n2)CNCO3)C[C@@H](F)CN1c1ccncc1
InChIInChI=1S/C17H20FN5O2/c1-17(6-12(18)9-23(17)13-2-4-19-5-3-13)10-24-16-21-8-15-14(22-16)7-20-11-25-15/h2-5,8,12,20H,6-7,9-11H2,1H3/t12-,17+/m1/s1
InChIKeyRLLPRICQSBZLNY-PXAZEXFGSA-N
MW345.38 g/mol
LogP1.70
Rot. Bonds4

About 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine

6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine (PubChem CID 175815894) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine.

Molecular Properties

Compound Name6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine
PubChem CID175815894
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine
SMILESC[C@@]1(COc2ncc3c(n2)CNCO3)C[C@@H](F)CN1c1ccncc1
InChIInChI=1S/C17H20FN5O2/c1-17(6-12(18)9-23(17)13-2-4-19-5-3-13)10-24-16-21-8-15-14(22-16)7-20-11-25-15/h2-5,8,12,20H,6-7,9-11H2,1H3/t12-,17+/m1/s1
InChIKeyRLLPRICQSBZLNY-PXAZEXFGSA-N
XLogP1.70
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.70
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-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine?
The IUPAC name of 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine (CID 175815894) is 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine.
What is the SMILES notation for 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine?
The canonical SMILES for 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine is C[C@@]1(COc2ncc3c(n2)CNCO3)C[C@@H](F)CN1c1ccncc1.
What is the InChIKey of 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine?
The InChIKey is RLLPRICQSBZLNY-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-17(6-12(18)9-23(17)13-2-4-19-5-3-13)10-24-16-21-8-15-14(22-16)7-20-11-25-15/h2-5,8,12,20H,6-7,9-11H2,1H3/t12-,17+/m1/s1.
What are the key properties of 6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine?
6-[[(2S,4R)-4-fluoro-2-methyl-1-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine has a molecular weight of 345.38 g/mol, XLogP of 1.70, 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-pyridin-4-ylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrimido[4,5-e][1,3]oxazine is sourced from PubChem (CID 175815894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).