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

C22H28N6 — CID 112948862

IUPAC5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(NCc3ccc(C)cc3)n2)c(C)c1
InChIInChI=1S/C22H28N6/c1-5-28(6-2)19-11-12-20(17(4)13-19)25-21-15-24-27-22(26-21)23-14-18-9-7-16(3)8-10-18/h7-13,15H,5-6,14H2,1-4H3,(H2,23,25,26,27)
InChIKeyCMHUYAROYUUZFU-UHFFFAOYSA-N
MW376.51 g/mol
LogP4.69
Rot. Bonds8

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

5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112948862) has the molecular formula C22H28N6 and a molecular weight of 376.51 g/mol. Its IUPAC name is 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
PubChem CID112948862
Molecular FormulaC22H28N6
Molecular Weight376.51 g/mol
Exact Mass376.24
IUPAC Name5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(NCc3ccc(C)cc3)n2)c(C)c1
InChIInChI=1S/C22H28N6/c1-5-28(6-2)19-11-12-20(17(4)13-19)25-21-15-24-27-22(26-21)23-14-18-9-7-16(3)8-10-18/h7-13,15H,5-6,14H2,1-4H3,(H2,23,25,26,27)
InChIKeyCMHUYAROYUUZFU-UHFFFAOYSA-N
XLogP4.69
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.51
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
CID 112947851
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112950013
4-N-[4-(diethylamino)-2-methylphenyl]-2-N-[(4-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890511
3-N-benzyl-5-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112947761
5-N-(2,4-dimethylphenyl)-3-N-(pyridin-4-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952684
5-N-[4-(diethylamino)phenyl]-3-N-(2,4-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963087
5-N-(2,4-difluorophenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948848
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967184
3-N-[4-(diethylamino)-2-methylphenyl]-5-N-(2-methoxyethyl)-1,2,4-triazine-3,5-diamine
CID 112943468
3-N-(4-chloro-2-methylphenyl)-5-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948630
5-N-(2-tert-butylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948788
5-N-(4-ethylphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948780

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine (CID 112948862) is 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is CCN(CC)c1ccc(Nc2cnnc(NCc3ccc(C)cc3)n2)c(C)c1.
What is the InChIKey of 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is CMHUYAROYUUZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6/c1-5-28(6-2)19-11-12-20(17(4)13-19)25-21-15-24-27-22(26-21)23-14-18-9-7-16(3)8-10-18/h7-13,15H,5-6,14H2,1-4H3,(H2,23,25,26,27).
What are the key properties of 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine?
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 376.51 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).