5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine

C17H24FN3O — CID 168870624

IUPAC5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine
SMILESCC1CCCN1CO[C@@H]1CC[C@]2(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C17H24FN3O/c1-12-3-2-6-21(12)11-22-15-4-5-17(8-13(17)7-15)16-19-9-14(18)10-20-16/h9-10,12-13,15H,2-8,11H2,1H3/t12?,13-,15+,17-/m0/s1
InChIKeyDJVHMMWUGHEEPD-CGJSGZEFSA-N
MW305.40 g/mol
LogP2.88
Rot. Bonds4

About 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine

5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine (PubChem CID 168870624) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine
PubChem CID168870624
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine
SMILESCC1CCCN1CO[C@@H]1CC[C@]2(c3ncc(F)cn3)C[C@@H]2C1
InChIInChI=1S/C17H24FN3O/c1-12-3-2-6-21(12)11-22-15-4-5-17(8-13(17)7-15)16-19-9-14(18)10-20-16/h9-10,12-13,15H,2-8,11H2,1H3/t12?,13-,15+,17-/m0/s1
InChIKeyDJVHMMWUGHEEPD-CGJSGZEFSA-N
XLogP2.88
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S,5R)-3-amino-2-[[(1S,3R,6S,7R)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162735064
(2,2-Difluoro-1-methylcyclopropyl)methyl 3,5-dimethyl-2-[(7-methyl-3-bicyclo[4.1.0]heptanyl)oxymethyl]pyrrolidine-1-carboxylate;5-fluoropyrimidine
CID 162735086
methyl (2R,3S,5S)-5-(1-fluoroprop-2-enyl)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpyrrolidine-1-carboxylate
CID 162735098
[(2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidin-1-yl]-methoxymethanol
CID 162735141
methyl (2R,3S,5R)-3-amino-2-[[(1R,3S,6R,7S)-6-(5-fluoropyrimidin-2-yl)-7-methyl-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162735143
propan-2-yl (2R,3S)-2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methylpiperidine-1-carboxylate
CID 162735146
methyl 2-[[6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-3-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 162735198
[ethyl-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]sulfamoyl] pyrrolidine-1-carboxylate
CID 162782275
methyl (2R,3S,5R)-3-amino-2-[[(1S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782325
methyl (2R,3S,5R)-3-amino-2-[[(1R,3R,6S)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782327
methyl (2R,3S,5R)-3-amino-2-[[(1S,3S,6R)-6-(5-fluoropyrimidin-2-yl)-3-bicyclo[4.1.0]heptanyl]oxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 162782474
5-Fluoro-2-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylpyrimidine
CID 162782496

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine?
The IUPAC name of 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine (CID 168870624) is 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine is CC1CCCN1CO[C@@H]1CC[C@]2(c3ncc(F)cn3)C[C@@H]2C1.
What is the InChIKey of 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine?
The InChIKey is DJVHMMWUGHEEPD-CGJSGZEFSA-N. The full InChI is InChI=1S/C17H24FN3O/c1-12-3-2-6-21(12)11-22-15-4-5-17(8-13(17)7-15)16-19-9-14(18)10-20-16/h9-10,12-13,15H,2-8,11H2,1H3/t12?,13-,15+,17-/m0/s1.
What are the key properties of 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine?
5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine has a molecular weight of 305.40 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(1S,4R,6R)-4-[(2-methylpyrrolidin-1-yl)methoxy]-1-bicyclo[4.1.0]heptanyl]pyrimidine is sourced from PubChem (CID 168870624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).