N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

C13H18FN3O — CID 66000390

IUPACN-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCCNc1nc(C2CC3CCC2O3)nc(C)c1F
InChIInChI=1S/C13H18FN3O/c1-3-15-13-11(14)7(2)16-12(17-13)9-6-8-4-5-10(9)18-8/h8-10H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyZCOOTQRBAPUQTF-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.39
Rot. Bonds3

About N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine

N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (PubChem CID 66000390) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
PubChem CID66000390
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC NameN-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine
SMILESCCNc1nc(C2CC3CCC2O3)nc(C)c1F
InChIInChI=1S/C13H18FN3O/c1-3-15-13-11(14)7(2)16-12(17-13)9-6-8-4-5-10(9)18-8/h8-10H,3-6H2,1-2H3,(H,15,16,17)
InChIKeyZCOOTQRBAPUQTF-UHFFFAOYSA-N
XLogP2.39
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine (CID 66000390) is N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is CCNc1nc(C2CC3CCC2O3)nc(C)c1F.
What is the InChIKey of N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
The InChIKey is ZCOOTQRBAPUQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-3-15-13-11(14)7(2)16-12(17-13)9-6-8-4-5-10(9)18-8/h8-10H,3-6H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine?
N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine has a molecular weight of 251.30 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-6-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 66000390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).