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

C19H16F3N5O2 — CID 164613193

IUPAC1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C19H16F3N5O2/c1-23-17-24-10-9-16(27-17)29-15-7-5-13(6-8-15)25-18(28)26-14-4-2-3-12(11-14)19(20,21)22/h2-11H,1H3,(H,23,24,27)(H2,25,26,28)
InChIKeyQMWVXRWLWOVZNH-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.97
Rot. Bonds5

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

1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 164613193) has the molecular formula C19H16F3N5O2 and a molecular weight of 403.36 g/mol. Its IUPAC name is 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID164613193
Molecular FormulaC19H16F3N5O2
Molecular Weight403.36 g/mol
Exact Mass403.13
IUPAC Name1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1nccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C19H16F3N5O2/c1-23-17-24-10-9-16(27-17)29-15-7-5-13(6-8-15)25-18(28)26-14-4-2-3-12(11-14)19(20,21)22/h2-11H,1H3,(H,23,24,27)(H2,25,26,28)
InChIKeyQMWVXRWLWOVZNH-UHFFFAOYSA-N
XLogP4.97
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 164613193) is 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1nccc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QMWVXRWLWOVZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2/c1-23-17-24-10-9-16(27-17)29-15-7-5-13(6-8-15)25-18(28)26-14-4-2-3-12(11-14)19(20,21)22/h2-11H,1H3,(H,23,24,27)(H2,25,26,28).
What are the key properties of 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 403.36 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164613193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).