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

C18H18N6O2 — CID 9298788

IUPAC(3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1nc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H18N6O2/c19-17-21-14(22-18(23-17)20-11-6-2-1-3-7-11)10-24-15(25)12-8-4-5-9-13(12)16(24)26/h1-7,12-13H,8-10H2,(H3,19,20,21,22,23)/t12-,13-/m0/s1
InChIKeyUSZISIUFCLQOTM-STQMWFEESA-N
MW350.38 g/mol
LogP1.65
Rot. Bonds4

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

(3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9298788) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9298788
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name(3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESNc1nc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc(Nc2ccccc2)n1
InChIInChI=1S/C18H18N6O2/c19-17-21-14(22-18(23-17)20-11-6-2-1-3-7-11)10-24-15(25)12-8-4-5-9-13(12)16(24)26/h1-7,12-13H,8-10H2,(H3,19,20,21,22,23)/t12-,13-/m0/s1
InChIKeyUSZISIUFCLQOTM-STQMWFEESA-N
XLogP1.65
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

(4-amino-6-anilino-1,3,5-triazin-2-yl)methanol
CID 117058513
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51518203
(5R)-3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-5-(2,3-dihydro-1H-inden-5-yl)-5-methylimidazolidine-2,4-dione
CID 41105232
3-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-6-chloroquinazolin-4-one
CID 38963152
6-[(3,5-dimethylpiperidin-1-ium-1-yl)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 5082356
2-N-phenyl-1,3,5-triazine-2,4,6-triamine;phosphoric acid
CID 162156897
(3R)-3'-[[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 25331951
1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
CID 7858115
(1S,5R)-3-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70728127
6-[(4-methoxyphenoxy)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 937121
(3aS,6aR)-5-[[4-amino-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 164690941
6-[(4-benzylpiperazin-1-yl)methyl]-2-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 3162730

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9298788) is (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Nc1nc(CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)nc(Nc2ccccc2)n1.
What is the InChIKey of (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is USZISIUFCLQOTM-STQMWFEESA-N. The full InChI is InChI=1S/C18H18N6O2/c19-17-21-14(22-18(23-17)20-11-6-2-1-3-7-11)10-24-15(25)12-8-4-5-9-13(12)16(24)26/h1-7,12-13H,8-10H2,(H3,19,20,21,22,23)/t12-,13-/m0/s1.
What are the key properties of (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 350.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9298788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).