4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine

C17H25N7O — CID 125191614

IUPAC4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCO[C@@H]3CN(Cc4nccn4C)C[C@@H]32)n1
InChIInChI=1S/C17H25N7O/c1-21(2)17-19-5-4-15(20-17)24-8-9-25-14-11-23(10-13(14)24)12-16-18-6-7-22(16)3/h4-7,13-14H,8-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyXEHKPQIVPHPZJY-UONOGXRCSA-N
MW343.44 g/mol
LogP0.37
Rot. Bonds4

About 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine

4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine (PubChem CID 125191614) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine
PubChem CID125191614
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine
SMILESCN(C)c1nccc(N2CCO[C@@H]3CN(Cc4nccn4C)C[C@@H]32)n1
InChIInChI=1S/C17H25N7O/c1-21(2)17-19-5-4-15(20-17)24-8-9-25-14-11-23(10-13(14)24)12-16-18-6-7-22(16)3/h4-7,13-14H,8-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyXEHKPQIVPHPZJY-UONOGXRCSA-N
XLogP0.37
TPSA62.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine (CID 125191614) is 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine is CN(C)c1nccc(N2CCO[C@@H]3CN(Cc4nccn4C)C[C@@H]32)n1.
What is the InChIKey of 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
The InChIKey is XEHKPQIVPHPZJY-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25N7O/c1-21(2)17-19-5-4-15(20-17)24-8-9-25-14-11-23(10-13(14)24)12-16-18-6-7-22(16)3/h4-7,13-14H,8-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine?
4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine has a molecular weight of 343.44 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aR)-6-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 125191614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).