4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine

C20H30N4O2 — CID 127909650

IUPAC4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
SMILESc1nc(NC2CCCC3OCCC23)cc(NC2CCCC3OCCC23)n1
InChIInChI=1S/C20H30N4O2/c1-3-15(13-7-9-25-17(13)5-1)23-19-11-20(22-12-21-19)24-16-4-2-6-18-14(16)8-10-26-18/h11-18H,1-10H2,(H2,21,22,23,24)
InChIKeyNJPGENKLBPFXHE-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.22
Rot. Bonds4

About 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine

4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine (PubChem CID 127909650) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
PubChem CID127909650
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine
SMILESc1nc(NC2CCCC3OCCC23)cc(NC2CCCC3OCCC23)n1
InChIInChI=1S/C20H30N4O2/c1-3-15(13-7-9-25-17(13)5-1)23-19-11-20(22-12-21-19)24-16-4-2-6-18-14(16)8-10-26-18/h11-18H,1-10H2,(H2,21,22,23,24)
InChIKeyNJPGENKLBPFXHE-UHFFFAOYSA-N
XLogP3.22
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine 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 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine (CID 127909650) is 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine is c1nc(NC2CCCC3OCCC23)cc(NC2CCCC3OCCC23)n1.
What is the InChIKey of 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine?
The InChIKey is NJPGENKLBPFXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-3-15(13-7-9-25-17(13)5-1)23-19-11-20(22-12-21-19)24-16-4-2-6-18-14(16)8-10-26-18/h11-18H,1-10H2,(H2,21,22,23,24).
What are the key properties of 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine?
4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine has a molecular weight of 358.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 127909650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).