4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine

C18H16ClF3N6 — CID 19143265

About 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine (PubChem CID 19143265) has the molecular formula C18H16ClF3N6 and a molecular weight of 408.82 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
• PubChem CID: 19143265
• Molecular Formula: C18H16ClF3N6
• Molecular Weight: 408.82 g/mol
• Exact Mass: 408.11
• IUPAC Name: 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
• SMILES: Cc1cccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)c1C
• InChI: InChI=1S/C18H16ClF3N6/c1-9-4-3-5-13(10(9)2)27-16-14(23)17(26-8-25-16)28-15-12(19)6-11(7-24-15)18(20,21)22/h3-8H,23H2,1-2H3,(H2,24,25,26,27,28)
• InChIKey: BDTNMJSQYHGEIH-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 88.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.82
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine?

The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine (CID 19143265) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine.

What is the SMILES notation for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine?

The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine is Cc1cccc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)c1C.

What is the InChIKey of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine?

The InChIKey is BDTNMJSQYHGEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6/c1-9-4-3-5-13(10(9)2)27-16-14(23)17(26-8-25-16)28-15-12(19)6-11(7-24-15)18(20,21)22/h3-8H,23H2,1-2H3,(H2,24,25,26,27,28).

What are the key properties of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine?

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine has a molecular weight of 408.82 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19143265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).