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

C18H20FN5O3 — CID 175815763

IUPAC6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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)CN1Cc1cccnc1
InChIInChI=1S/C18H20FN5O3/c1-18(5-13(19)10-24(18)9-12-3-2-4-20-6-12)11-26-16-21-8-15-14(23-16)7-22-17(25)27-15/h2-4,6,8,13H,5,7,9-11H2,1H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyQESGBTOYUCJUKE-ACJLOTCBSA-N
MW373.39 g/mol
LogP1.86
Rot. Bonds5

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

6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (PubChem CID 175815763) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is 6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one
PubChem CID175815763
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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)CN1Cc1cccnc1
InChIInChI=1S/C18H20FN5O3/c1-18(5-13(19)10-24(18)9-12-3-2-4-20-6-12)11-26-16-21-8-15-14(23-16)7-22-17(25)27-15/h2-4,6,8,13H,5,7,9-11H2,1H3,(H,22,25)/t13-,18+/m1/s1
InChIKeyQESGBTOYUCJUKE-ACJLOTCBSA-N
XLogP1.86
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one (CID 175815763) is 6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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-(pyridin-3-ylmethyl)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)CN1Cc1cccnc1.
What is the InChIKey of 6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
The InChIKey is QESGBTOYUCJUKE-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-18(5-13(19)10-24(18)9-12-3-2-4-20-6-12)11-26-16-21-8-15-14(23-16)7-22-17(25)27-15/h2-4,6,8,13H,5,7,9-11H2,1H3,(H,22,25)/t13-,18+/m1/s1.
What are the key properties of 6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one?
6-[[(2S,4R)-4-fluoro-2-methyl-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one has a molecular weight of 373.39 g/mol, XLogP of 1.86, 5 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-3-ylmethyl)pyrrolidin-2-yl]methoxy]-3,4-dihydropyrimido[4,5-e][1,3]oxazin-2-one is sourced from PubChem (CID 175815763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).