1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C19H16ClF3N6O2 — CID 171355693

IUPAC1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(N)n1
InChIInChI=1S/C19H16ClF3N6O2/c1-25-17-26-9-15(16(24)29-17)31-12-5-2-10(3-6-12)27-18(30)28-11-4-7-14(20)13(8-11)19(21,22)23/h2-9H,1H3,(H2,27,28,30)(H3,24,25,26,29)
InChIKeyIUJIBCYRJIBIPA-UHFFFAOYSA-N
MW452.82 g/mol
LogP5.21
Rot. Bonds5

About 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 171355693) has the molecular formula C19H16ClF3N6O2 and a molecular weight of 452.82 g/mol. Its IUPAC name is 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID171355693
Molecular FormulaC19H16ClF3N6O2
Molecular Weight452.82 g/mol
Exact Mass452.10
IUPAC Name1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCNc1ncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(N)n1
InChIInChI=1S/C19H16ClF3N6O2/c1-25-17-26-9-15(16(24)29-17)31-12-5-2-10(3-6-12)27-18(30)28-11-4-7-14(20)13(8-11)19(21,22)23/h2-9H,1H3,(H2,27,28,30)(H3,24,25,26,29)
InChIKeyIUJIBCYRJIBIPA-UHFFFAOYSA-N
XLogP5.21
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.82
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-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-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 171355693) is 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CNc1ncc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c(N)n1.
What is the InChIKey of 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is IUJIBCYRJIBIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N6O2/c1-25-17-26-9-15(16(24)29-17)31-12-5-2-10(3-6-12)27-18(30)28-11-4-7-14(20)13(8-11)19(21,22)23/h2-9H,1H3,(H2,27,28,30)(H3,24,25,26,29).
What are the key properties of 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 452.82 g/mol, XLogP of 5.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-(methylamino)pyrimidin-5-yl]oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171355693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).