1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine

C22H25N9 — CID 58976761

IUPAC1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1
InChIInChI=1S/C22H25N9/c1-3-30(4-2)18-12-10-17(11-13-18)27-22-28-21(23)31(29-22)20-14-19(24-15-25-20)26-16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,24,25,26)(H3,23,27,28,29)
InChIKeyJJGGZIQVCONWQK-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.97
Rot. Bonds8

About 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine

1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 58976761) has the molecular formula C22H25N9 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID58976761
Molecular FormulaC22H25N9
Molecular Weight415.51 g/mol
Exact Mass415.22
IUPAC Name1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1
InChIInChI=1S/C22H25N9/c1-3-30(4-2)18-12-10-17(11-13-18)27-22-28-21(23)31(29-22)20-14-19(24-15-25-20)26-16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,24,25,26)(H3,23,27,28,29)
InChIKeyJJGGZIQVCONWQK-UHFFFAOYSA-N
XLogP3.97
TPSA109.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-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

1-(6-anilinopyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976644
1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone
CID 58976391
3-N-[4-(diethylamino)phenyl]-1-(6-methyl-2-pyridinyl)-1,2,4-triazole-3,5-diamine
CID 58975974
1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine
CID 58976376
4-N-[4-(diethylamino)phenyl]pyrimidine-4,6-diamine
CID 66669959
1-[6-[(3,4-dichlorophenyl)methylamino]pyrimidin-4-yl]-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976520
2-[4-[(5-amino-1-pyridin-2-yl-1,2,4-triazol-3-yl)amino]-N-ethylanilino]ethanol
CID 10315138
(2R)-2-[[6-(5-amino-3-anilino-1,2,4-triazol-1-yl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 58976588
6-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-phenylpyrimidine-4,6-diamine
CID 112865025
1-(6-anilino-2-methylsulfanylpyrimidin-4-yl)-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976348
1-isoquinolin-3-yl-3-N-phenyl-1,2,4-triazole-3,5-diamine
CID 58976903
3-N-[4-(diethylamino)phenyl]-1-(4-methylsulfonylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976584

Frequently Asked Questions

What is the IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine (CID 58976761) is 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine is CCN(CC)c1ccc(Nc2nc(N)n(-c3cc(Nc4ccccc4)ncn3)n2)cc1.
What is the InChIKey of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is JJGGZIQVCONWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9/c1-3-30(4-2)18-12-10-17(11-13-18)27-22-28-21(23)31(29-22)20-14-19(24-15-25-20)26-16-8-6-5-7-9-16/h5-15H,3-4H2,1-2H3,(H,24,25,26)(H3,23,27,28,29).
What are the key properties of 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine?
1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 415.51 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).