5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine

C21H26N6O2 — CID 112968056

IUPAC5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(OC)cc3OC)n2)cc1
InChIInChI=1S/C21H26N6O2/c1-5-27(6-2)16-9-7-15(8-10-16)23-20-14-22-26-21(25-20)24-18-12-11-17(28-3)13-19(18)29-4/h7-14H,5-6H2,1-4H3,(H2,23,24,25,26)
InChIKeyJEIDEIAIGFOSIR-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.22
Rot. Bonds9

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

5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112968056) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112968056
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(Nc3ccc(OC)cc3OC)n2)cc1
InChIInChI=1S/C21H26N6O2/c1-5-27(6-2)16-9-7-15(8-10-16)23-20-14-22-26-21(25-20)24-18-12-11-17(28-3)13-19(18)29-4/h7-14H,5-6H2,1-4H3,(H2,23,24,25,26)
InChIKeyJEIDEIAIGFOSIR-UHFFFAOYSA-N
XLogP4.22
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-N-[4-(diethylamino)phenyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967283
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087
ethyl 4-[[5-(2,4-dimethoxyanilino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112968026
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967184
5-N-(2,4-dimethoxyphenyl)-3-N-(2,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963248
4-N-[4-(diethylamino)phenyl]-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905309
5-N-(2,5-dimethoxyphenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112967945
3-N-(2,4-dimethoxyphenyl)-5-N-(2-methoxy-5-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112967673
5-N-(2,4-dimethoxyphenyl)-3-N-(2-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112961888
3-N-(2,5-dimethoxyphenyl)-5-N-(4-propan-2-yloxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967854
5-N-[4-(diethylamino)phenyl]-3-N-(3,4-difluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112968894
5-N-(2,5-dimethoxyphenyl)-3-N-(4-ethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967620

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine (CID 112968056) is 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2cnnc(Nc3ccc(OC)cc3OC)n2)cc1.
What is the InChIKey of 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is JEIDEIAIGFOSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-5-27(6-2)16-9-7-15(8-10-16)23-20-14-22-26-21(25-20)24-18-12-11-17(28-3)13-19(18)29-4/h7-14H,5-6H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 394.48 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112968056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).