5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

C20H18ClF3N4O — CID 90131349

About 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 90131349) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
• PubChem CID: 90131349
• Molecular Formula: C20H18ClF3N4O
• Molecular Weight: 422.84 g/mol
• Exact Mass: 422.11
• IUPAC Name: 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
• SMILES: CCc1ncnc(NC(C)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl
• InChI: InChI=1S/C20H18ClF3N4O/c1-3-16-18(21)19(27-11-26-16)28-12(2)13-4-7-15(8-5-13)29-17-9-6-14(10-25-17)20(22,23)24/h4-12H,3H2,1-2H3,(H,26,27,28)
• InChIKey: MLNXHOIDLCZTAV-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 59.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

The IUPAC name of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (CID 90131349) is 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.

What is the SMILES notation for 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

The canonical SMILES for 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is CCc1ncnc(NC(C)c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl.

What is the InChIKey of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

The InChIKey is MLNXHOIDLCZTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-3-16-18(21)19(27-11-26-16)28-12(2)13-4-7-15(8-5-13)29-17-9-6-14(10-25-17)20(22,23)24/h4-12H,3H2,1-2H3,(H,26,27,28).

What are the key properties of 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 422.84 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-ethyl-N-[1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 90131349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).