4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine

C21H22N6 — CID 23608663

IUPAC4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine
SMILESCc1cccc(-c2nc3nc(C)cc(Nc4ccc(N(C)C)cc4)n3n2)c1
InChIInChI=1S/C21H22N6/c1-14-6-5-7-16(12-14)20-24-21-22-15(2)13-19(27(21)25-20)23-17-8-10-18(11-9-17)26(3)4/h5-13,23H,1-4H3
InChIKeyZGTKFAYBQQVXMI-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.22
Rot. Bonds4

About 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine

4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine (PubChem CID 23608663) has the molecular formula C21H22N6 and a molecular weight of 358.45 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine
PubChem CID23608663
Molecular FormulaC21H22N6
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine
SMILESCc1cccc(-c2nc3nc(C)cc(Nc4ccc(N(C)C)cc4)n3n2)c1
InChIInChI=1S/C21H22N6/c1-14-6-5-7-16(12-14)20-24-21-22-15(2)13-19(27(21)25-20)23-17-8-10-18(11-9-17)26(3)4/h5-13,23H,1-4H3
InChIKeyZGTKFAYBQQVXMI-UHFFFAOYSA-N
XLogP4.22
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine (CID 23608663) is 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine is Cc1cccc(-c2nc3nc(C)cc(Nc4ccc(N(C)C)cc4)n3n2)c1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine?
The InChIKey is ZGTKFAYBQQVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6/c1-14-6-5-7-16(12-14)20-24-21-22-15(2)13-19(27(21)25-20)23-17-8-10-18(11-9-17)26(3)4/h5-13,23H,1-4H3.
What are the key properties of 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine?
4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine has a molecular weight of 358.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[5-methyl-2-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzene-1,4-diamine is sourced from PubChem (CID 23608663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).