5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

C18H12Cl3F3N4O — CID 90131350

About 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine

5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 90131350) has the molecular formula C18H12Cl3F3N4O and a molecular weight of 463.67 g/mol. Its IUPAC name is 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
• PubChem CID: 90131350
• Molecular Formula: C18H12Cl3F3N4O
• Molecular Weight: 463.67 g/mol
• Exact Mass: 462.00
• IUPAC Name: 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
• SMILES: FC(F)(F)c1cnc(Oc2ccc(CCNc3ncnc(Cl)c3Cl)cc2)c(Cl)c1
• InChI: InChI=1S/C18H12Cl3F3N4O/c19-13-7-11(18(22,23)24)8-26-17(13)29-12-3-1-10(2-4-12)5-6-25-16-14(20)15(21)27-9-28-16/h1-4,7-9H,5-6H2,(H,25,27,28)
• InChIKey: WNBKNSKVPVBMIE-UHFFFAOYSA-N
• XLogP: 6.30
• 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	463.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

The IUPAC name of 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine (CID 90131350) is 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine.

What is the SMILES notation for 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

The canonical SMILES for 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is FC(F)(F)c1cnc(Oc2ccc(CCNc3ncnc(Cl)c3Cl)cc2)c(Cl)c1.

What is the InChIKey of 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

The InChIKey is WNBKNSKVPVBMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F3N4O/c19-13-7-11(18(22,23)24)8-26-17(13)29-12-3-1-10(2-4-12)5-6-25-16-14(20)15(21)27-9-28-16/h1-4,7-9H,5-6H2,(H,25,27,28).

What are the key properties of 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine?

5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 463.67 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dichloro-N-[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 90131350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).