5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine

C20H19ClF3N5O — CID 90131258

IUPAC5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine
SMILESCCc1nc(C)nc(NCCc2ccc(Oc3ccc(C(F)(F)F)nn3)cc2)c1Cl
InChIInChI=1S/C20H19ClF3N5O/c1-3-15-18(21)19(27-12(2)26-15)25-11-10-13-4-6-14(7-5-13)30-17-9-8-16(28-29-17)20(22,23)24/h4-9H,3,10-11H2,1-2H3,(H,25,26,27)
InChIKeyVACVKDHCWLAQLS-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.26
Rot. Bonds7

About 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine

5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine (PubChem CID 90131258) has the molecular formula C20H19ClF3N5O and a molecular weight of 437.85 g/mol. Its IUPAC name is 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine
PubChem CID90131258
Molecular FormulaC20H19ClF3N5O
Molecular Weight437.85 g/mol
Exact Mass437.12
IUPAC Name5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine
SMILESCCc1nc(C)nc(NCCc2ccc(Oc3ccc(C(F)(F)F)nn3)cc2)c1Cl
InChIInChI=1S/C20H19ClF3N5O/c1-3-15-18(21)19(27-12(2)26-15)25-11-10-13-4-6-14(7-5-13)30-17-9-8-16(28-29-17)20(22,23)24/h4-9H,3,10-11H2,1-2H3,(H,25,26,27)
InChIKeyVACVKDHCWLAQLS-UHFFFAOYSA-N
XLogP5.26
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine (CID 90131258) is 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine is CCc1nc(C)nc(NCCc2ccc(Oc3ccc(C(F)(F)F)nn3)cc2)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine?
The InChIKey is VACVKDHCWLAQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O/c1-3-15-18(21)19(27-12(2)26-15)25-11-10-13-4-6-14(7-5-13)30-17-9-8-16(28-29-17)20(22,23)24/h4-9H,3,10-11H2,1-2H3,(H,25,26,27).
What are the key properties of 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine?
5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine has a molecular weight of 437.85 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-2-methyl-N-[2-[4-[6-(trifluoromethyl)pyridazin-3-yl]oxyphenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 90131258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).