(3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H18N6O2 — CID 7332443

IUPAC(3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(C)c1nc(N)nc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1
InChIInChI=1S/C14H18N6O2/c1-19(2)14-17-10(16-13(15)18-14)7-20-11(21)8-5-3-4-6-9(8)12(20)22/h3-4,8-9H,5-7H2,1-2H3,(H2,15,16,17,18)/t8-,9+
InChIKeyLQFBCDVGQQDJKM-DTORHVGOSA-N
MW302.34 g/mol
LogP-0.03
Rot. Bonds3

About (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7332443) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7332443
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name(3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(C)c1nc(N)nc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1
InChIInChI=1S/C14H18N6O2/c1-19(2)14-17-10(16-13(15)18-14)7-20-11(21)8-5-3-4-6-9(8)12(20)22/h3-4,8-9H,5-7H2,1-2H3,(H2,15,16,17,18)/t8-,9+
InChIKeyLQFBCDVGQQDJKM-DTORHVGOSA-N
XLogP-0.03
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7332443) is (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN(C)c1nc(N)nc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)n1.
What is the InChIKey of (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LQFBCDVGQQDJKM-DTORHVGOSA-N. The full InChI is InChI=1S/C14H18N6O2/c1-19(2)14-17-10(16-13(15)18-14)7-20-11(21)8-5-3-4-6-9(8)12(20)22/h3-4,8-9H,5-7H2,1-2H3,(H2,15,16,17,18)/t8-,9+.
What are the key properties of (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 302.34 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7332443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).