1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea

C26H29FN4O3 — CID 68531481

IUPAC1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCOCC2)cc1F
InChIInChI=1S/C26H29FN4O3/c1-26(2,3)19-7-4-5-9-23(19)34-24-22(8-6-12-28-24)30-25(32)29-21-11-10-18(17-20(21)27)31-13-15-33-16-14-31/h4-12,17H,13-16H2,1-3H3,(H2,29,30,32)
InChIKeyAVTIUHMIDMYSCF-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.79
Rot. Bonds5

About 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea

1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea (PubChem CID 68531481) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea.

Molecular Properties

Compound Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea
PubChem CID68531481
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea
SMILESCC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCOCC2)cc1F
InChIInChI=1S/C26H29FN4O3/c1-26(2,3)19-7-4-5-9-23(19)34-24-22(8-6-12-28-24)30-25(32)29-21-11-10-18(17-20(21)27)31-13-15-33-16-14-31/h4-12,17H,13-16H2,1-3H3,(H2,29,30,32)
InChIKeyAVTIUHMIDMYSCF-UHFFFAOYSA-N
XLogP5.79
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea?
The IUPAC name of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea (CID 68531481) is 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea.
What is the SMILES notation for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea?
The canonical SMILES for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea is CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(N2CCOCC2)cc1F.
What is the InChIKey of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea?
The InChIKey is AVTIUHMIDMYSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-26(2,3)19-7-4-5-9-23(19)34-24-22(8-6-12-28-24)30-25(32)29-21-11-10-18(17-20(21)27)31-13-15-33-16-14-31/h4-12,17H,13-16H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea?
1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea has a molecular weight of 464.54 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-tert-butylphenoxy)-3-pyridinyl]-3-(2-fluoro-4-morpholin-4-ylphenyl)urea is sourced from PubChem (CID 68531481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).