1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea

C29H25F3N6O3 — CID 46224473

IUPAC1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1ccccc1-c1ccc(-c2ccnc(NC(=O)Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C29H25F3N6O3/c1-18(39)23-4-2-3-5-24(23)26-7-6-19(17-34-26)25-8-9-33-27(36-25)37-28(40)35-21-14-20(29(30,31)32)15-22(16-21)38-10-12-41-13-11-38/h2-9,14-17H,10-13H2,1H3,(H2,33,35,36,37,40)
InChIKeyNGBOQLIIVBYICP-UHFFFAOYSA-N
MW562.55 g/mol
LogP5.91
Rot. Bonds6

About 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea

1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 46224473) has the molecular formula C29H25F3N6O3 and a molecular weight of 562.55 g/mol. Its IUPAC name is 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID46224473
Molecular FormulaC29H25F3N6O3
Molecular Weight562.55 g/mol
Exact Mass562.19
IUPAC Name1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCC(=O)c1ccccc1-c1ccc(-c2ccnc(NC(=O)Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C29H25F3N6O3/c1-18(39)23-4-2-3-5-24(23)26-7-6-19(17-34-26)25-8-9-33-27(36-25)37-28(40)35-21-14-20(29(30,31)32)15-22(16-21)38-10-12-41-13-11-38/h2-9,14-17H,10-13H2,1H3,(H2,33,35,36,37,40)
InChIKeyNGBOQLIIVBYICP-UHFFFAOYSA-N
XLogP5.91
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (CID 46224473) is 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is CC(=O)c1ccccc1-c1ccc(-c2ccnc(NC(=O)Nc3cc(N4CCOCC4)cc(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NGBOQLIIVBYICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3/c1-18(39)23-4-2-3-5-24(23)26-7-6-19(17-34-26)25-8-9-33-27(36-25)37-28(40)35-21-14-20(29(30,31)32)15-22(16-21)38-10-12-41-13-11-38/h2-9,14-17H,10-13H2,1H3,(H2,33,35,36,37,40).
What are the key properties of 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 562.55 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-acetylphenyl)-3-pyridinyl]pyrimidin-2-yl]-3-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46224473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).