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

C20H17BrF3N5O3 — CID 50994966

IUPAC1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2c(Br)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)ncn1
InChIInChI=1S/C20H17BrF3N5O3/c1-25-16-9-17(27-10-26-16)32-18-14(21)7-13(8-15(18)31-2)29-19(30)28-12-5-3-4-11(6-12)20(22,23)24/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyCFTLHIWAOWDOSJ-UHFFFAOYSA-N
MW512.29 g/mol
LogP5.74
Rot. Bonds6

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

1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 50994966) has the molecular formula C20H17BrF3N5O3 and a molecular weight of 512.29 g/mol. Its IUPAC name is 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID50994966
Molecular FormulaC20H17BrF3N5O3
Molecular Weight512.29 g/mol
Exact Mass511.05
IUPAC Name1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2c(Br)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)ncn1
InChIInChI=1S/C20H17BrF3N5O3/c1-25-16-9-17(27-10-26-16)32-18-14(21)7-13(8-15(18)31-2)29-19(30)28-12-5-3-4-11(6-12)20(22,23)24/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30)
InChIKeyCFTLHIWAOWDOSJ-UHFFFAOYSA-N
XLogP5.74
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.29
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 50994966) is 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2c(Br)cc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2OC)ncn1.
What is the InChIKey of 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CFTLHIWAOWDOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N5O3/c1-25-16-9-17(27-10-26-16)32-18-14(21)7-13(8-15(18)31-2)29-19(30)28-12-5-3-4-11(6-12)20(22,23)24/h3-10H,1-2H3,(H,25,26,27)(H2,28,29,30).
What are the key properties of 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 512.29 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-methoxy-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 50994966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).