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

C16H19N5O — CID 128559946

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine
SMILESc1cnc(-c2ccnc(NC3CCCC4OCCC34)n2)cn1
InChIInChI=1S/C16H19N5O/c1-2-12(11-5-9-22-15(11)3-1)20-16-19-6-4-13(21-16)14-10-17-7-8-18-14/h4,6-8,10-12,15H,1-3,5,9H2,(H,19,20,21)
InChIKeyUNAJOZGFUPUKGF-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.30
Rot. Bonds3

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

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine (PubChem CID 128559946) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine
PubChem CID128559946
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine
SMILESc1cnc(-c2ccnc(NC3CCCC4OCCC34)n2)cn1
InChIInChI=1S/C16H19N5O/c1-2-12(11-5-9-22-15(11)3-1)20-16-19-6-4-13(21-16)14-10-17-7-8-18-14/h4,6-8,10-12,15H,1-3,5,9H2,(H,19,20,21)
InChIKeyUNAJOZGFUPUKGF-UHFFFAOYSA-N
XLogP2.30
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)-4-pyrazin-2-ylpyrimidin-2-amine?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine (CID 128559946) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine is c1cnc(-c2ccnc(NC3CCCC4OCCC34)n2)cn1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine?
The InChIKey is UNAJOZGFUPUKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O/c1-2-12(11-5-9-22-15(11)3-1)20-16-19-6-4-13(21-16)14-10-17-7-8-18-14/h4,6-8,10-12,15H,1-3,5,9H2,(H,19,20,21).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)-4-pyrazin-2-ylpyrimidin-2-amine has a molecular weight of 297.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-pyrazin-2-ylpyrimidin-2-amine is sourced from PubChem (CID 128559946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).