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

C13H19N3O — CID 84588443

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NC2CCCC3OCCC23)n1
InChIInChI=1S/C13H19N3O/c1-9-5-7-14-13(15-9)16-11-3-2-4-12-10(11)6-8-17-12/h5,7,10-12H,2-4,6,8H2,1H3,(H,14,15,16)
InChIKeyHXSQRAFUYUZMIL-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)-4-methylpyrimidin-2-amine

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine (PubChem CID 84588443) 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)-4-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine
PubChem CID84588443
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)-4-methylpyrimidin-2-amine
SMILESCc1ccnc(NC2CCCC3OCCC23)n1
InChIInChI=1S/C13H19N3O/c1-9-5-7-14-13(15-9)16-11-3-2-4-12-10(11)6-8-17-12/h5,7,10-12H,2-4,6,8H2,1H3,(H,14,15,16)
InChIKeyHXSQRAFUYUZMIL-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine (CID 84588443) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine is Cc1ccnc(NC2CCCC3OCCC23)n1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine?
The InChIKey is HXSQRAFUYUZMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-5-7-14-13(15-9)16-11-3-2-4-12-10(11)6-8-17-12/h5,7,10-12H,2-4,6,8H2,1H3,(H,14,15,16).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-methylpyrimidin-2-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)-4-methylpyrimidin-2-amine is sourced from PubChem (CID 84588443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).