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

C21H20F3N5O2 — CID 50915127

IUPAC1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIInChI=1S/C21H20F3N5O2/c1-12-7-16(8-13(2)19(12)31-18-10-17(25-3)26-11-27-18)29-20(30)28-15-6-4-5-14(9-15)21(22,23)24/h4-11H,1-3H3,(H,25,26,27)(H2,28,29,30)
InChIKeyFECAKHQZOGVGGX-UHFFFAOYSA-N
MW431.42 g/mol
LogP5.59
Rot. Bonds5

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

1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 50915127) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID50915127
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1
InChIInChI=1S/C21H20F3N5O2/c1-12-7-16(8-13(2)19(12)31-18-10-17(25-3)26-11-27-18)29-20(30)28-15-6-4-5-14(9-15)21(22,23)24/h4-11H,1-3H3,(H,25,26,27)(H2,28,29,30)
InChIKeyFECAKHQZOGVGGX-UHFFFAOYSA-N
XLogP5.59
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 50915127) is 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2c(C)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2C)ncn1.
What is the InChIKey of 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FECAKHQZOGVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12-7-16(8-13(2)19(12)31-18-10-17(25-3)26-11-27-18)29-20(30)28-15-6-4-5-14(9-15)21(22,23)24/h4-11H,1-3H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 431.42 g/mol, XLogP of 5.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50915127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).