N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

C14H15N7 — CID 943408

IUPACN-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccccc3N)n2)n1
InChIInChI=1S/C14H15N7/c1-8-7-9(2)17-13(16-8)19-14-18-12(20-21-14)10-5-3-4-6-11(10)15/h3-7H,15H2,1-2H3,(H2,16,17,18,19,20,21)
InChIKeyNJEHAFNTHYZUDT-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.20
Rot. Bonds3

About N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine

N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine (PubChem CID 943408) has the molecular formula C14H15N7 and a molecular weight of 281.32 g/mol. Its IUPAC name is N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
PubChem CID943408
Molecular FormulaC14H15N7
Molecular Weight281.32 g/mol
Exact Mass281.14
IUPAC NameN-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine
SMILESCc1cc(C)nc(Nc2n[nH]c(-c3ccccc3N)n2)n1
InChIInChI=1S/C14H15N7/c1-8-7-9(2)17-13(16-8)19-14-18-12(20-21-14)10-5-3-4-6-11(10)15/h3-7H,15H2,1-2H3,(H2,16,17,18,19,20,21)
InChIKeyNJEHAFNTHYZUDT-UHFFFAOYSA-N
XLogP2.20
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The IUPAC name of N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine (CID 943408) is N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine.
What is the SMILES notation for N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The canonical SMILES for N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine is Cc1cc(C)nc(Nc2n[nH]c(-c3ccccc3N)n2)n1.
What is the InChIKey of N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
The InChIKey is NJEHAFNTHYZUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7/c1-8-7-9(2)17-13(16-8)19-14-18-12(20-21-14)10-5-3-4-6-11(10)15/h3-7H,15H2,1-2H3,(H2,16,17,18,19,20,21).
What are the key properties of N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine?
N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine has a molecular weight of 281.32 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-aminophenyl)-1H-1,2,4-triazol-3-yl]-4,6-dimethylpyrimidin-2-amine is sourced from PubChem (CID 943408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).