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

C23H18F3N5O2 — CID 164621989

IUPAC1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIInChI=1S/C23H18F3N5O2/c1-27-20-12-21(29-13-28-20)33-19-10-9-18(16-7-2-3-8-17(16)19)31-22(32)30-15-6-4-5-14(11-15)23(24,25)26/h2-13H,1H3,(H,27,28,29)(H2,30,31,32)
InChIKeyPFOOSTYYGDXTKA-UHFFFAOYSA-N
MW453.42 g/mol
LogP6.13
Rot. Bonds5

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

1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 164621989) has the molecular formula C23H18F3N5O2 and a molecular weight of 453.42 g/mol. Its IUPAC name is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID164621989
Molecular FormulaC23H18F3N5O2
Molecular Weight453.42 g/mol
Exact Mass453.14
IUPAC Name1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1
InChIInChI=1S/C23H18F3N5O2/c1-27-20-12-21(29-13-28-20)33-19-10-9-18(16-7-2-3-8-17(16)19)31-22(32)30-15-6-4-5-14(11-15)23(24,25)26/h2-13H,1H3,(H,27,28,29)(H2,30,31,32)
InChIKeyPFOOSTYYGDXTKA-UHFFFAOYSA-N
XLogP6.13
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.42
LogP ≤ 56.13
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]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 164621989) is 1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)ncn1.
What is the InChIKey of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PFOOSTYYGDXTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O2/c1-27-20-12-21(29-13-28-20)33-19-10-9-18(16-7-2-3-8-17(16)19)31-22(32)30-15-6-4-5-14(11-15)23(24,25)26/h2-13H,1H3,(H,27,28,29)(H2,30,31,32).
What are the key properties of 1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[6-(methylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 453.42 g/mol, XLogP of 6.13, 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]oxynaphthalen-1-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164621989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).