3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine

C17H26N6O — CID 112943468

IUPAC3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCCOC)n2)c(C)c1
InChIInChI=1S/C17H26N6O/c1-5-23(6-2)14-7-8-15(13(3)11-14)20-17-21-16(12-19-22-17)18-9-10-24-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,18,20,21,22)
InChIKeyJUBRLLRSHNHBEZ-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.83
Rot. Bonds9

About 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine

3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112943468) has the molecular formula C17H26N6O and a molecular weight of 330.44 g/mol. Its IUPAC name is 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
PubChem CID112943468
Molecular FormulaC17H26N6O
Molecular Weight330.44 g/mol
Exact Mass330.22
IUPAC Name3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCCOC)n2)c(C)c1
InChIInChI=1S/C17H26N6O/c1-5-23(6-2)14-7-8-15(13(3)11-14)20-17-21-16(12-19-22-17)18-9-10-24-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,18,20,21,22)
InChIKeyJUBRLLRSHNHBEZ-UHFFFAOYSA-N
XLogP2.83
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950013
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967184
3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
CID 112947851
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948862
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087
3-N-[4-(diethylamino)-2-methylphenyl]-5-N,5-N-dipropyl-1,2,4-triazine-3,5-diamine
CID 112960914
N-[4-(diethylamino)-2-methylphenyl]-6-(2-methoxyethylamino)pyridazine-3-carboxamide
CID 109113888
4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
CID 112945940
5-N-(2-methoxyethyl)-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112943370
3-N-(2-ethyl-6-methylphenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943386
3-N-(2,6-difluorophenyl)-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943475
5-N-(2-methoxyethyl)-3-N-(2-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112943387

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine (CID 112943468) is 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2nncc(NCCOC)n2)c(C)c1.
What is the InChIKey of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JUBRLLRSHNHBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O/c1-5-23(6-2)14-7-8-15(13(3)11-14)20-17-21-16(12-19-22-17)18-9-10-24-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,18,20,21,22).
What are the key properties of 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine?
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 330.44 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112943468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).