2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide

C24H30ClF3N4O3 — CID 137426136

IUPAC2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(CNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(Cl)cc2)cc1=O)N1CCOCC1
InChIInChI=1S/C24H30ClF3N4O3/c1-23(2,31-10-12-35-13-11-31)16-29-21(33)15-32-20(4-3-9-24(26,27)28)30-19(14-22(32)34)17-5-7-18(25)8-6-17/h5-8,14H,3-4,9-13,15-16H2,1-2H3,(H,29,33)
InChIKeyBNGGKXOFLWXSHP-UHFFFAOYSA-N
MW514.98 g/mol
LogP3.68
Rot. Bonds9

About 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide

2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide (PubChem CID 137426136) has the molecular formula C24H30ClF3N4O3 and a molecular weight of 514.98 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
PubChem CID137426136
Molecular FormulaC24H30ClF3N4O3
Molecular Weight514.98 g/mol
Exact Mass514.20
IUPAC Name2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(CNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(Cl)cc2)cc1=O)N1CCOCC1
InChIInChI=1S/C24H30ClF3N4O3/c1-23(2,31-10-12-35-13-11-31)16-29-21(33)15-32-20(4-3-9-24(26,27)28)30-19(14-22(32)34)17-5-7-18(25)8-6-17/h5-8,14H,3-4,9-13,15-16H2,1-2H3,(H,29,33)
InChIKeyBNGGKXOFLWXSHP-UHFFFAOYSA-N
XLogP3.68
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide (CID 137426136) is 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide is CC(C)(CNC(=O)Cn1c(CCCC(F)(F)F)nc(-c2ccc(Cl)cc2)cc1=O)N1CCOCC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
The InChIKey is BNGGKXOFLWXSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N4O3/c1-23(2,31-10-12-35-13-11-31)16-29-21(33)15-32-20(4-3-9-24(26,27)28)30-19(14-22(32)34)17-5-7-18(25)8-6-17/h5-8,14H,3-4,9-13,15-16H2,1-2H3,(H,29,33).
What are the key properties of 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide has a molecular weight of 514.98 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 137426136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).