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

C22H28N6O — CID 112953977

IUPAC3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCCc3ccccc3OC)n2)cc1
InChIInChI=1S/C22H28N6O/c1-4-28(5-2)19-12-10-18(11-13-19)25-22-26-21(16-24-27-22)23-15-14-17-8-6-7-9-20(17)29-3/h6-13,16H,4-5,14-15H2,1-3H3,(H2,23,25,26,27)
InChIKeyPYDTWBZFJJNFBR-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.12
Rot. Bonds10

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

3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112953977) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112953977
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nncc(NCCc3ccccc3OC)n2)cc1
InChIInChI=1S/C22H28N6O/c1-4-28(5-2)19-12-10-18(11-13-19)25-22-26-21(16-24-27-22)23-15-14-17-8-6-7-9-20(17)29-3/h6-13,16H,4-5,14-15H2,1-3H3,(H2,23,25,26,27)
InChIKeyPYDTWBZFJJNFBR-UHFFFAOYSA-N
XLogP4.12
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-N-[2-(2-methoxyphenyl)ethyl]-3-N-(4-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112953921
3-N-[4-(dimethylamino)phenyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950843
3-N-(2,6-diethylphenyl)-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953938
5-N-[2-(4-chlorophenyl)ethyl]-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112956177
5-N-[4-(diethylamino)phenyl]-3-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967283
3-N-[4-(dimethylamino)phenyl]-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953468
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-[(2-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950746
5-N-tert-butyl-3-N-[4-(diethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112958966
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943696
5-N-[(2-methoxyphenyl)methyl]-3-N-(4-propan-2-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112950801
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112968056
3-N-(4-tert-butylphenyl)-5-N-[2-(2-fluorophenyl)ethyl]-1,2,4-triazine-3,5-diamine
CID 112953432

Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine (CID 112953977) is 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2nncc(NCCc3ccccc3OC)n2)cc1.
What is the InChIKey of 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is PYDTWBZFJJNFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-28(5-2)19-12-10-18(11-13-19)25-22-26-21(16-24-27-22)23-15-14-17-8-6-7-9-20(17)29-3/h6-13,16H,4-5,14-15H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine?
3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 392.51 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(diethylamino)phenyl]-5-N-[2-(2-methoxyphenyl)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112953977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).