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

C16H13ClF3N7 — CID 22545293

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

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine (PubChem CID 22545293) has the molecular formula C16H13ClF3N7 and a molecular weight of 395.78 g/mol. Its IUPAC name is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine.

Molecular Properties

• Compound Name: 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
• PubChem CID: 22545293
• Molecular Formula: C16H13ClF3N7
• Molecular Weight: 395.78 g/mol
• Exact Mass: 395.09
• IUPAC Name: 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
• SMILES: Cc1ccnc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)c1
• InChI: InChI=1S/C16H13ClF3N7/c1-8-2-3-22-11(4-8)26-14-12(21)15(25-7-24-14)27-13-10(17)5-9(6-23-13)16(18,19)20/h2-7H,21H2,1H3,(H2,22,23,24,25,26,27)
• InChIKey: JNFBLWRPUXTBOH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 101.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.78
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine (CID 22545293) is 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine.

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

The canonical SMILES for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine is Cc1ccnc(Nc2ncnc(Nc3ncc(C(F)(F)F)cc3Cl)c2N)c1.

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

The InChIKey is JNFBLWRPUXTBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N7/c1-8-2-3-22-11(4-8)26-14-12(21)15(25-7-24-14)27-13-10(17)5-9(6-23-13)16(18,19)20/h2-7H,21H2,1H3,(H2,22,23,24,25,26,27).

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

4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine has a molecular weight of 395.78 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(4-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22545293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).