N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide

C38H33F3N10O5 — CID 91486321

IUPACN-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccccc2CON(CCc2nc(-c3ccncn3)cc(=O)n2C)C(=O)c2ccc(C(F)(F)F)cc2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C38H33F3N10O5/c1-49-32(47-30(19-34(49)52)28-11-15-42-22-45-28)13-17-44-36(54)27-6-4-3-5-25(27)21-56-51(37(55)24-7-9-26(10-8-24)38(39,40)41)18-14-33-48-31(20-35(53)50(33)2)29-12-16-43-23-46-29/h3-12,15-16,19-20,22-23H,13-14,17-18,21H2,1-2H3,(H,44,54)
InChIKeyYGQAZQZEIUVVJG-UHFFFAOYSA-N
MW766.74 g/mol
LogP3.60
Rot. Bonds13

About N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide

N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide (PubChem CID 91486321) has the molecular formula C38H33F3N10O5 and a molecular weight of 766.74 g/mol. Its IUPAC name is N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide.

Molecular Properties

Compound NameN-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide
PubChem CID91486321
Molecular FormulaC38H33F3N10O5
Molecular Weight766.74 g/mol
Exact Mass766.26
IUPAC NameN-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide
SMILESCn1c(CCNC(=O)c2ccccc2CON(CCc2nc(-c3ccncn3)cc(=O)n2C)C(=O)c2ccc(C(F)(F)F)cc2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C38H33F3N10O5/c1-49-32(47-30(19-34(49)52)28-11-15-42-22-45-28)13-17-44-36(54)27-6-4-3-5-25(27)21-56-51(37(55)24-7-9-26(10-8-24)38(39,40)41)18-14-33-48-31(20-35(53)50(33)2)29-12-16-43-23-46-29/h3-12,15-16,19-20,22-23H,13-14,17-18,21H2,1-2H3,(H,44,54)
InChIKeyYGQAZQZEIUVVJG-UHFFFAOYSA-N
XLogP3.60
TPSA179.98 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide?
The IUPAC name of N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide (CID 91486321) is N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide.
What is the SMILES notation for N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide?
The canonical SMILES for N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide is Cn1c(CCNC(=O)c2ccccc2CON(CCc2nc(-c3ccncn3)cc(=O)n2C)C(=O)c2ccc(C(F)(F)F)cc2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide?
The InChIKey is YGQAZQZEIUVVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N10O5/c1-49-32(47-30(19-34(49)52)28-11-15-42-22-45-28)13-17-44-36(54)27-6-4-3-5-25(27)21-56-51(37(55)24-7-9-26(10-8-24)38(39,40)41)18-14-33-48-31(20-35(53)50(33)2)29-12-16-43-23-46-29/h3-12,15-16,19-20,22-23H,13-14,17-18,21H2,1-2H3,(H,44,54).
What are the key properties of N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide?
N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide has a molecular weight of 766.74 g/mol, XLogP of 3.60, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl]-2-[[2-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)ethyl-[4-(trifluoromethyl)benzoyl]amino]oxymethyl]benzamide is sourced from PubChem (CID 91486321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).