5-(3,4,5-trichlorophenyl)pyrimidin-2-amine

C10H6Cl3N3 — CID 118996100

IUPAC5-(3,4,5-trichlorophenyl)pyrimidin-2-amine
SMILESNc1ncc(-c2cc(Cl)c(Cl)c(Cl)c2)cn1
InChIInChI=1S/C10H6Cl3N3/c11-7-1-5(2-8(12)9(7)13)6-3-15-10(14)16-4-6/h1-4H,(H2,14,15,16)
InChIKeyIMSMTLDOBMDLJI-UHFFFAOYSA-N
MW274.54 g/mol
LogP3.69
Rot. Bonds1

About 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine

5-(3,4,5-trichlorophenyl)pyrimidin-2-amine (PubChem CID 118996100) has the molecular formula C10H6Cl3N3 and a molecular weight of 274.54 g/mol. Its IUPAC name is 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(3,4,5-trichlorophenyl)pyrimidin-2-amine
PubChem CID118996100
Molecular FormulaC10H6Cl3N3
Molecular Weight274.54 g/mol
Exact Mass272.96
IUPAC Name5-(3,4,5-trichlorophenyl)pyrimidin-2-amine
SMILESNc1ncc(-c2cc(Cl)c(Cl)c(Cl)c2)cn1
InChIInChI=1S/C10H6Cl3N3/c11-7-1-5(2-8(12)9(7)13)6-3-15-10(14)16-4-6/h1-4H,(H2,14,15,16)
InChIKeyIMSMTLDOBMDLJI-UHFFFAOYSA-N
XLogP3.69
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.54
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine?
The IUPAC name of 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine (CID 118996100) is 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine?
The canonical SMILES for 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine is Nc1ncc(-c2cc(Cl)c(Cl)c(Cl)c2)cn1.
What is the InChIKey of 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine?
The InChIKey is IMSMTLDOBMDLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl3N3/c11-7-1-5(2-8(12)9(7)13)6-3-15-10(14)16-4-6/h1-4H,(H2,14,15,16).
What are the key properties of 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine?
5-(3,4,5-trichlorophenyl)pyrimidin-2-amine has a molecular weight of 274.54 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,5-trichlorophenyl)pyrimidin-2-amine is sourced from PubChem (CID 118996100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).