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

C20H18F3N5O2 — CID 58659416

IUPAC1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C20H18F3N5O2/c1-12-3-4-14(9-16(12)20(21,22)23)28-19(29)27-13-5-7-15(8-6-13)30-18-10-17(24-2)25-11-26-18/h3-11H,1-2H3,(H,24,25,26)(H2,27,28,29)
InChIKeyRBZRBGSPGHDDOX-UHFFFAOYSA-N
MW417.39 g/mol
LogP5.28
Rot. Bonds5

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

1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 58659416) has the molecular formula C20H18F3N5O2 and a molecular weight of 417.39 g/mol. Its IUPAC name is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID58659416
Molecular FormulaC20H18F3N5O2
Molecular Weight417.39 g/mol
Exact Mass417.14
IUPAC Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1
InChIInChI=1S/C20H18F3N5O2/c1-12-3-4-14(9-16(12)20(21,22)23)28-19(29)27-13-5-7-15(8-6-13)30-18-10-17(24-2)25-11-26-18/h3-11H,1-2H3,(H,24,25,26)(H2,27,28,29)
InChIKeyRBZRBGSPGHDDOX-UHFFFAOYSA-N
XLogP5.28
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.39
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 58659416) is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3ccc(C)c(C(F)(F)F)c3)cc2)ncn1.
What is the InChIKey of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is RBZRBGSPGHDDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-12-3-4-14(9-16(12)20(21,22)23)28-19(29)27-13-5-7-15(8-6-13)30-18-10-17(24-2)25-11-26-18/h3-11H,1-2H3,(H,24,25,26)(H2,27,28,29).
What are the key properties of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 417.39 g/mol, XLogP of 5.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58659416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).