1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione

C18H21N7O3 — CID 7858115

IUPAC1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCc1ccccc1Nc1nc(N)nc(CN2C(=O)C(=O)N(CC(C)C)C2=O)n1
InChIInChI=1S/C18H21N7O3/c1-10(2)8-24-14(26)15(27)25(18(24)28)9-13-21-16(19)23-17(22-13)20-12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyUWFQZYCINUREKA-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.45
Rot. Bonds6

About 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione

1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione (PubChem CID 7858115) has the molecular formula C18H21N7O3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
PubChem CID7858115
Molecular FormulaC18H21N7O3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione
SMILESCc1ccccc1Nc1nc(N)nc(CN2C(=O)C(=O)N(CC(C)C)C2=O)n1
InChIInChI=1S/C18H21N7O3/c1-10(2)8-24-14(26)15(27)25(18(24)28)9-13-21-16(19)23-17(22-13)20-12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3,(H3,19,20,21,22,23)
InChIKeyUWFQZYCINUREKA-UHFFFAOYSA-N
XLogP1.45
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]isoindole-1,3-dione
CID 7662914
(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-ethyl-5-(4-fluorophenyl)imidazolidine-2,4-dione
CID 41190618
(4R)-3'-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,5'-imidazolidine]-2',4'-dione
CID 26918700
(5S)-3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
CID 40795722
6-[(benzhydrylamino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 4825794
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495694
3-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-6-chloroquinazolin-4-one
CID 8005584
6-[(N-methylanilino)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2608348
6-[(4-benzylsulfonylpiperazin-1-yl)methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 25334254
[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
6-chloro-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 616630
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl-[(4-methylphenyl)methyl]azanium
CID 2455288

Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione (CID 7858115) is 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione is Cc1ccccc1Nc1nc(N)nc(CN2C(=O)C(=O)N(CC(C)C)C2=O)n1.
What is the InChIKey of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
The InChIKey is UWFQZYCINUREKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3/c1-10(2)8-24-14(26)15(27)25(18(24)28)9-13-21-16(19)23-17(22-13)20-12-7-5-4-6-11(12)3/h4-7,10H,8-9H2,1-3H3,(H3,19,20,21,22,23).
What are the key properties of 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione?
1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione has a molecular weight of 383.41 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]-3-(2-methylpropyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 7858115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).