2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide

C26H27BrClF3N4O3 — CID 10461470

IUPAC2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide
SMILESCCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27BrClF3N4O3/c1-4-20(33(14-15-35(2,3)38)24(36)18-10-12-19(28)13-11-18)23-32-22(26(29,30)31)21(27)25(37)34(23)16-17-8-6-5-7-9-17/h5-13,20H,4,14-16H2,1-3H3
InChIKeyVCEPXUMBCXYNNJ-UHFFFAOYSA-N
MW615.88 g/mol
LogP5.89
Rot. Bonds9

About 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide

2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide (PubChem CID 10461470) has the molecular formula C26H27BrClF3N4O3 and a molecular weight of 615.88 g/mol. Its IUPAC name is 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide.

Molecular Properties

Compound Name2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide
PubChem CID10461470
Molecular FormulaC26H27BrClF3N4O3
Molecular Weight615.88 g/mol
Exact Mass614.09
IUPAC Name2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide
SMILESCCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27BrClF3N4O3/c1-4-20(33(14-15-35(2,3)38)24(36)18-10-12-19(28)13-11-18)23-32-22(26(29,30)31)21(27)25(37)34(23)16-17-8-6-5-7-9-17/h5-13,20H,4,14-16H2,1-3H3
InChIKeyVCEPXUMBCXYNNJ-UHFFFAOYSA-N
XLogP5.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.88
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide?
The IUPAC name of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide (CID 10461470) is 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide.
What is the SMILES notation for 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide?
The canonical SMILES for 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide is CCC(c1nc(C(F)(F)F)c(Br)c(=O)n1Cc1ccccc1)N(CC[N+](C)(C)[O-])C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide?
The InChIKey is VCEPXUMBCXYNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClF3N4O3/c1-4-20(33(14-15-35(2,3)38)24(36)18-10-12-19(28)13-11-18)23-32-22(26(29,30)31)21(27)25(37)34(23)16-17-8-6-5-7-9-17/h5-13,20H,4,14-16H2,1-3H3.
What are the key properties of 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide?
2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide has a molecular weight of 615.88 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-benzyl-5-bromo-6-oxo-4-(trifluoromethyl)pyrimidin-2-yl]propyl-(4-chlorobenzoyl)amino]-N,N-dimethylethanamine oxide is sourced from PubChem (CID 10461470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).