4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine

C18H16F3N7O2 — CID 91897732

IUPAC4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine
SMILESCc1cc(C/N=N/c2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N7O2/c1-10-6-12(8-24-26-16-15(28(29)30)9-23-17(22)25-16)11(2)27(10)14-5-3-4-13(7-14)18(19,20)21/h3-7,9H,8H2,1-2H3,(H2,22,23,25)/b26-24+
InChIKeyFJLJGGBJUQKAMF-SHHOIMCASA-N
MW419.37 g/mol
LogP4.68
Rot. Bonds5

About 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine

4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine (PubChem CID 91897732) has the molecular formula C18H16F3N7O2 and a molecular weight of 419.37 g/mol. Its IUPAC name is 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine
PubChem CID91897732
Molecular FormulaC18H16F3N7O2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine
SMILESCc1cc(C/N=N/c2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H16F3N7O2/c1-10-6-12(8-24-26-16-15(28(29)30)9-23-17(22)25-16)11(2)27(10)14-5-3-4-13(7-14)18(19,20)21/h3-7,9H,8H2,1-2H3,(H2,22,23,25)/b26-24+
InChIKeyFJLJGGBJUQKAMF-SHHOIMCASA-N
XLogP4.68
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.37
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine?
The IUPAC name of 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine (CID 91897732) is 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine is Cc1cc(C/N=N/c2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine?
The InChIKey is FJLJGGBJUQKAMF-SHHOIMCASA-N. The full InChI is InChI=1S/C18H16F3N7O2/c1-10-6-12(8-24-26-16-15(28(29)30)9-23-17(22)25-16)11(2)27(10)14-5-3-4-13(7-14)18(19,20)21/h3-7,9H,8H2,1-2H3,(H2,22,23,25)/b26-24+.
What are the key properties of 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine?
4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine has a molecular weight of 419.37 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyldiazenyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 91897732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).