[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

C22H24F6N4O5 — CID 16526042

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCCCCN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H24F6N4O5/c1-3-5-7-31(16-17(29)32(6-4-2)20(36)30-18(16)34)15(33)11-37-19(35)12-8-13(21(23,24)25)10-14(9-12)22(26,27)28/h8-10H,3-7,11,29H2,1-2H3,(H,30,34,36)
InChIKeyHGRXWJVLEIHEMY-UHFFFAOYSA-N
MW538.45 g/mol
LogP3.56
Rot. Bonds9

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 16526042) has the molecular formula C22H24F6N4O5 and a molecular weight of 538.45 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID16526042
Molecular FormulaC22H24F6N4O5
Molecular Weight538.45 g/mol
Exact Mass538.17
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESCCCCN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C22H24F6N4O5/c1-3-5-7-31(16-17(29)32(6-4-2)20(36)30-18(16)34)15(33)11-37-19(35)12-8-13(21(23,24)25)10-14(9-12)22(26,27)28/h8-10H,3-7,11,29H2,1-2H3,(H,30,34,36)
InChIKeyHGRXWJVLEIHEMY-UHFFFAOYSA-N
XLogP3.56
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate (CID 16526042) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is CCCCN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is HGRXWJVLEIHEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N4O5/c1-3-5-7-31(16-17(29)32(6-4-2)20(36)30-18(16)34)15(33)11-37-19(35)12-8-13(21(23,24)25)10-14(9-12)22(26,27)28/h8-10H,3-7,11,29H2,1-2H3,(H,30,34,36).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 538.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 16526042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).