1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea

C24H24F4N6O2 — CID 153338846

IUPAC1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCN(C)CCCNc1nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nc(C(F)(F)F)c1F
InChIInChI=1S/C24H24F4N6O2/c1-34(2)14-6-13-29-21-18(25)20(24(26,27)28)31-22(32-21)33-23(36)30-17-11-9-16(10-12-17)19(35)15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H3,29,30,31,32,33,36)
InChIKeyLGUONNIAGXCDKJ-UHFFFAOYSA-N
MW504.49 g/mol
LogP4.87
Rot. Bonds9

About 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea

1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 153338846) has the molecular formula C24H24F4N6O2 and a molecular weight of 504.49 g/mol. Its IUPAC name is 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID153338846
Molecular FormulaC24H24F4N6O2
Molecular Weight504.49 g/mol
Exact Mass504.19
IUPAC Name1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCN(C)CCCNc1nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nc(C(F)(F)F)c1F
InChIInChI=1S/C24H24F4N6O2/c1-34(2)14-6-13-29-21-18(25)20(24(26,27)28)31-22(32-21)33-23(36)30-17-11-9-16(10-12-17)19(35)15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H3,29,30,31,32,33,36)
InChIKeyLGUONNIAGXCDKJ-UHFFFAOYSA-N
XLogP4.87
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.49
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 153338846) is 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea is CN(C)CCCNc1nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)nc(C(F)(F)F)c1F.
What is the InChIKey of 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is LGUONNIAGXCDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N6O2/c1-34(2)14-6-13-29-21-18(25)20(24(26,27)28)31-22(32-21)33-23(36)30-17-11-9-16(10-12-17)19(35)15-7-4-3-5-8-15/h3-5,7-12H,6,13-14H2,1-2H3,(H3,29,30,31,32,33,36).
What are the key properties of 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea?
1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 504.49 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 153338846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).