5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

C21H25N7 — CID 112968809

IUPAC5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2cnnc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C21H25N7/c1-27(2)18-9-5-16(6-10-18)23-20-15-22-26-21(25-20)24-17-7-11-19(12-8-17)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyRGMNXYTUTWYBLS-UHFFFAOYSA-N
MW375.48 g/mol
LogP4.03
Rot. Bonds6

About 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine

5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (PubChem CID 112968809) has the molecular formula C21H25N7 and a molecular weight of 375.48 g/mol. Its IUPAC name is 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
PubChem CID112968809
Molecular FormulaC21H25N7
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Name5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
SMILESCN(C)c1ccc(Nc2cnnc(Nc3ccc(N4CCCC4)cc3)n2)cc1
InChIInChI=1S/C21H25N7/c1-27(2)18-9-5-16(6-10-18)23-20-15-22-26-21(25-20)24-17-7-11-19(12-8-17)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyRGMNXYTUTWYBLS-UHFFFAOYSA-N
XLogP4.03
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[4-(dimethylamino)phenyl]-4-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine
CID 112906073
5-N-(4-bromophenyl)-3-N-[4-(dimethylamino)phenyl]-1,2,4-triazine-3,5-diamine
CID 112966989
5-N-(3-chloro-4-methylphenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112966522
3-N-[3-(dimethylamino)propyl]-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112945729
3-N-[4-(dimethylamino)phenyl]-5-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963520
5-N-(2,5-dimethylphenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963176
3-N-(2-ethylphenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964111
3-N-(2-chlorophenyl)-5-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965808
5-N-(2-fluorophenyl)-3-N-(4-piperidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112965412
3-N-(2,4-difluorophenyl)-5-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968914
5-N-(2,4-difluorophenyl)-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine
CID 112968928
3-N-[4-(dimethylamino)phenyl]-5-N-(3-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967216

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine (CID 112968809) is 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is CN(C)c1ccc(Nc2cnnc(Nc3ccc(N4CCCC4)cc3)n2)cc1.
What is the InChIKey of 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
The InChIKey is RGMNXYTUTWYBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7/c1-27(2)18-9-5-16(6-10-18)23-20-15-22-26-21(25-20)24-17-7-11-19(12-8-17)28-13-3-4-14-28/h5-12,15H,3-4,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine?
5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine has a molecular weight of 375.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(dimethylamino)phenyl]-3-N-(4-pyrrolidin-1-ylphenyl)-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112968809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).