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

C24H25F3N6O2 — CID 155451283

IUPAC1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H25F3N6O2/c1-33(2)14-6-13-28-20-15-19(24(25,26)27)30-22(31-20)32-23(35)29-18-11-9-17(10-12-18)21(34)16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3,(H3,28,29,30,31,32,35)
InChIKeyKUPIDOULOISJMS-UHFFFAOYSA-N
MW486.50 g/mol
LogP4.73
Rot. Bonds9

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

1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea (PubChem CID 155451283) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
PubChem CID155451283
Molecular FormulaC24H25F3N6O2
Molecular Weight486.50 g/mol
Exact Mass486.20
IUPAC Name1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea
SMILESCN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H25F3N6O2/c1-33(2)14-6-13-28-20-15-19(24(25,26)27)30-22(31-20)32-23(35)29-18-11-9-17(10-12-18)21(34)16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3,(H3,28,29,30,31,32,35)
InChIKeyKUPIDOULOISJMS-UHFFFAOYSA-N
XLogP4.73
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.73
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]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea (CID 155451283) is 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea is CN(C)CCCNc1cc(C(F)(F)F)nc(NC(=O)Nc2ccc(C(=O)c3ccccc3)cc2)n1.
What is the InChIKey of 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
The InChIKey is KUPIDOULOISJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-33(2)14-6-13-28-20-15-19(24(25,26)27)30-22(31-20)32-23(35)29-18-11-9-17(10-12-18)21(34)16-7-4-3-5-8-16/h3-5,7-12,15H,6,13-14H2,1-2H3,(H3,28,29,30,31,32,35).
What are the key properties of 1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea?
1-(4-benzoylphenyl)-3-[4-[3-(dimethylamino)propylamino]-6-(trifluoromethyl)pyrimidin-2-yl]urea has a molecular weight of 486.50 g/mol, XLogP of 4.73, 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]-6-(trifluoromethyl)pyrimidin-2-yl]urea is sourced from PubChem (CID 155451283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).