6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione

C18H19N5O2 — CID 82554390

IUPAC6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(Cc2nn(Cc3ccc(N)cc3)c(=O)[nH]c2=O)c(N)c1
InChIInChI=1S/C18H19N5O2/c1-11-2-5-13(15(20)8-11)9-16-17(24)21-18(25)23(22-16)10-12-3-6-14(19)7-4-12/h2-8H,9-10,19-20H2,1H3,(H,21,24,25)
InChIKeyCZSABKCMMQGGHO-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.04
Rot. Bonds4

About 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione

6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione (PubChem CID 82554390) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione
PubChem CID82554390
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione
SMILESCc1ccc(Cc2nn(Cc3ccc(N)cc3)c(=O)[nH]c2=O)c(N)c1
InChIInChI=1S/C18H19N5O2/c1-11-2-5-13(15(20)8-11)9-16-17(24)21-18(25)23(22-16)10-12-3-6-14(19)7-4-12/h2-8H,9-10,19-20H2,1H3,(H,21,24,25)
InChIKeyCZSABKCMMQGGHO-UHFFFAOYSA-N
XLogP1.04
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione (CID 82554390) is 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione is Cc1ccc(Cc2nn(Cc3ccc(N)cc3)c(=O)[nH]c2=O)c(N)c1.
What is the InChIKey of 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione?
The InChIKey is CZSABKCMMQGGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11-2-5-13(15(20)8-11)9-16-17(24)21-18(25)23(22-16)10-12-3-6-14(19)7-4-12/h2-8H,9-10,19-20H2,1H3,(H,21,24,25).
What are the key properties of 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione?
6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione has a molecular weight of 337.38 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-amino-4-methylphenyl)methyl]-2-[(4-aminophenyl)methyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 82554390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).