4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole

C16H20FN5O — CID 175648540

IUPAC4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCc1ncnc(N2CC3CC(C2)N3Cc2cnoc2C)c1F
InChIInChI=1S/C16H20FN5O/c1-3-14-15(17)16(19-9-18-14)21-7-12-4-13(8-21)22(12)6-11-5-20-23-10(11)2/h5,9,12-13H,3-4,6-8H2,1-2H3
InChIKeyZNSOPOYPYPEPQL-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.94
Rot. Bonds4

About 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole

4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 175648540) has the molecular formula C16H20FN5O and a molecular weight of 317.37 g/mol. Its IUPAC name is 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID175648540
Molecular FormulaC16H20FN5O
Molecular Weight317.37 g/mol
Exact Mass317.17
IUPAC Name4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole
SMILESCCc1ncnc(N2CC3CC(C2)N3Cc2cnoc2C)c1F
InChIInChI=1S/C16H20FN5O/c1-3-14-15(17)16(19-9-18-14)21-7-12-4-13(8-21)22(12)6-11-5-20-23-10(11)2/h5,9,12-13H,3-4,6-8H2,1-2H3
InChIKeyZNSOPOYPYPEPQL-UHFFFAOYSA-N
XLogP1.94
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole (CID 175648540) is 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole is CCc1ncnc(N2CC3CC(C2)N3Cc2cnoc2C)c1F.
What is the InChIKey of 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is ZNSOPOYPYPEPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN5O/c1-3-14-15(17)16(19-9-18-14)21-7-12-4-13(8-21)22(12)6-11-5-20-23-10(11)2/h5,9,12-13H,3-4,6-8H2,1-2H3.
What are the key properties of 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole?
4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 317.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(6-ethyl-5-fluoropyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 175648540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).