1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H19ClF3N5O2 — CID 50995158

IUPAC1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1Oc1cc(NC)ncn1
InChIInChI=1S/C21H19ClF3N5O2/c1-3-12-7-15(9-16(22)19(12)32-18-10-17(26-2)27-11-28-18)30-20(31)29-14-6-4-5-13(8-14)21(23,24)25/h4-11H,3H2,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyHIDNWDLAKWPSAY-UHFFFAOYSA-N
MW465.86 g/mol
LogP6.19
Rot. Bonds6

About 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 50995158) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID50995158
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1Oc1cc(NC)ncn1
InChIInChI=1S/C21H19ClF3N5O2/c1-3-12-7-15(9-16(22)19(12)32-18-10-17(26-2)27-11-28-18)30-20(31)29-14-6-4-5-13(8-14)21(23,24)25/h4-11H,3H2,1-2H3,(H,26,27,28)(H2,29,30,31)
InChIKeyHIDNWDLAKWPSAY-UHFFFAOYSA-N
XLogP6.19
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 50995158) is 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1cc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc(Cl)c1Oc1cc(NC)ncn1.
What is the InChIKey of 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is HIDNWDLAKWPSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c1-3-12-7-15(9-16(22)19(12)32-18-10-17(26-2)27-11-28-18)30-20(31)29-14-6-4-5-13(8-14)21(23,24)25/h4-11H,3H2,1-2H3,(H,26,27,28)(H2,29,30,31).
What are the key properties of 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 465.86 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-ethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50995158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).