5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine

C14H21N3O2 — CID 164626437

IUPAC5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine
SMILESCCc1cnc(N[C@H]2[C@H]3CCO[C@H]3[C@H]2COC)nc1
InChIInChI=1S/C14H21N3O2/c1-3-9-6-15-14(16-7-9)17-12-10-4-5-19-13(10)11(12)8-18-2/h6-7,10-13H,3-5,8H2,1-2H3,(H,15,16,17)/t10-,11+,12+,13-/m1/s1
InChIKeyPXALTLPOTXSFAS-MROQNXINSA-N
MW263.34 g/mol
LogP1.50
Rot. Bonds5

About 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine

5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine (PubChem CID 164626437) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine
PubChem CID164626437
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine
SMILESCCc1cnc(N[C@H]2[C@H]3CCO[C@H]3[C@H]2COC)nc1
InChIInChI=1S/C14H21N3O2/c1-3-9-6-15-14(16-7-9)17-12-10-4-5-19-13(10)11(12)8-18-2/h6-7,10-13H,3-5,8H2,1-2H3,(H,15,16,17)/t10-,11+,12+,13-/m1/s1
InChIKeyPXALTLPOTXSFAS-MROQNXINSA-N
XLogP1.50
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine (CID 164626437) is 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine is CCc1cnc(N[C@H]2[C@H]3CCO[C@H]3[C@H]2COC)nc1.
What is the InChIKey of 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine?
The InChIKey is PXALTLPOTXSFAS-MROQNXINSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-9-6-15-14(16-7-9)17-12-10-4-5-19-13(10)11(12)8-18-2/h6-7,10-13H,3-5,8H2,1-2H3,(H,15,16,17)/t10-,11+,12+,13-/m1/s1.
What are the key properties of 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine?
5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine has a molecular weight of 263.34 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 164626437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).