N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine

C13H19N3O — CID 133364679

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(NC2CCCC3OCCC23)ncn1
InChIInChI=1S/C13H19N3O/c1-9-7-13(15-8-14-9)16-11-3-2-4-12-10(11)5-6-17-12/h7-8,10-12H,2-6H2,1H3,(H,14,15,16)
InChIKeyLXBOLWBXHUACPZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.15
Rot. Bonds2

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine (PubChem CID 133364679) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine
PubChem CID133364679
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine
SMILESCc1cc(NC2CCCC3OCCC23)ncn1
InChIInChI=1S/C13H19N3O/c1-9-7-13(15-8-14-9)16-11-3-2-4-12-10(11)5-6-17-12/h7-8,10-12H,2-6H2,1H3,(H,14,15,16)
InChIKeyLXBOLWBXHUACPZ-UHFFFAOYSA-N
XLogP2.15
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine (CID 133364679) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine is Cc1cc(NC2CCCC3OCCC23)ncn1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine?
The InChIKey is LXBOLWBXHUACPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-7-13(15-8-14-9)16-11-3-2-4-12-10(11)5-6-17-12/h7-8,10-12H,2-6H2,1H3,(H,14,15,16).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine has a molecular weight of 233.31 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 133364679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).