1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine

C15H24N4 — CID 97402946

IUPAC1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C15H24N4/c1-18(2)9-12-5-3-6-13-10-19(11-14(12)13)15-16-7-4-8-17-15/h4,7-8,12-14H,3,5-6,9-11H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyRZVKYDMUMPKKOQ-BFHYXJOUSA-N
MW260.38 g/mol
LogP1.89
Rot. Bonds3

About 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine

1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine (PubChem CID 97402946) has the molecular formula C15H24N4 and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
PubChem CID97402946
Molecular FormulaC15H24N4
Molecular Weight260.38 g/mol
Exact Mass260.20
IUPAC Name1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21
InChIInChI=1S/C15H24N4/c1-18(2)9-12-5-3-6-13-10-19(11-14(12)13)15-16-7-4-8-17-15/h4,7-8,12-14H,3,5-6,9-11H2,1-2H3/t12-,13+,14+/m0/s1
InChIKeyRZVKYDMUMPKKOQ-BFHYXJOUSA-N
XLogP1.89
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine (CID 97402946) is 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1CCC[C@@H]2CN(c3ncccn3)C[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
The InChIKey is RZVKYDMUMPKKOQ-BFHYXJOUSA-N. The full InChI is InChI=1S/C15H24N4/c1-18(2)9-12-5-3-6-13-10-19(11-14(12)13)15-16-7-4-8-17-15/h4,7-8,12-14H,3,5-6,9-11H2,1-2H3/t12-,13+,14+/m0/s1.
What are the key properties of 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine?
1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 260.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aS)-2-pyrimidin-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97402946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).