N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide

C21H27F3N4O4 — CID 55327694

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide
SMILESCCCCN(C(=O)COc1cccc(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27F3N4O4/c1-4-5-9-27(17-18(25)28(11-13(2)3)20(31)26-19(17)30)16(29)12-32-15-8-6-7-14(10-15)21(22,23)24/h6-8,10,13H,4-5,9,11-12,25H2,1-3H3,(H,26,30,31)
InChIKeyWHNLIARMUWARPI-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.01
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide (PubChem CID 55327694) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide
PubChem CID55327694
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide
SMILESCCCCN(C(=O)COc1cccc(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H27F3N4O4/c1-4-5-9-27(17-18(25)28(11-13(2)3)20(31)26-19(17)30)16(29)12-32-15-8-6-7-14(10-15)21(22,23)24/h6-8,10,13H,4-5,9,11-12,25H2,1-3H3,(H,26,30,31)
InChIKeyWHNLIARMUWARPI-UHFFFAOYSA-N
XLogP3.01
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 42989497
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(4-methylphenoxy)acetamide
CID 26211215
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,6-dimethylphenoxy)acetamide
CID 26211241
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2,4-difluorophenoxy)acetamide
CID 30853202
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 31492108
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 4791309
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-2-naphthalen-2-yloxyacetamide
CID 16614219
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-(3,5-dimethylphenoxy)propanamide
CID 35562005
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526042
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55754521
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-2-(3,4-dimethylphenoxy)-N-(2-methoxyethyl)acetamide
CID 8840063

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide (CID 55327694) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide is CCCCN(C(=O)COc1cccc(C(F)(F)F)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide?
The InChIKey is WHNLIARMUWARPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-4-5-9-27(17-18(25)28(11-13(2)3)20(31)26-19(17)30)16(29)12-32-15-8-6-7-14(10-15)21(22,23)24/h6-8,10,13H,4-5,9,11-12,25H2,1-3H3,(H,26,30,31).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide has a molecular weight of 456.47 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[3-(trifluoromethyl)phenoxy]acetamide is sourced from PubChem (CID 55327694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).