2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

C15H21N3O — CID 75375450

IUPAC2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOCc1nc(C)cc(N2CC3CC=CCC3C2)n1
InChIInChI=1S/C15H21N3O/c1-11-7-15(17-14(16-11)10-19-2)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-10H2,1-2H3
InChIKeyODOJWICHUCHDEZ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.33
Rot. Bonds3

About 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole

2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (PubChem CID 75375450) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.

Molecular Properties

Compound Name2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
PubChem CID75375450
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole
SMILESCOCc1nc(C)cc(N2CC3CC=CCC3C2)n1
InChIInChI=1S/C15H21N3O/c1-11-7-15(17-14(16-11)10-19-2)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-10H2,1-2H3
InChIKeyODOJWICHUCHDEZ-UHFFFAOYSA-N
XLogP2.33
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The IUPAC name of 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole (CID 75375450) is 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole.
What is the SMILES notation for 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The canonical SMILES for 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is COCc1nc(C)cc(N2CC3CC=CCC3C2)n1.
What is the InChIKey of 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
The InChIKey is ODOJWICHUCHDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-7-15(17-14(16-11)10-19-2)18-8-12-5-3-4-6-13(12)9-18/h3-4,7,12-13H,5-6,8-10H2,1-2H3.
What are the key properties of 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole?
2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole has a molecular weight of 259.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydroisoindole is sourced from PubChem (CID 75375450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).