2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

C13H18F3N5O3 — CID 120813389

IUPAC2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H18F3N5O3/c14-13(15,16)9(20-5-2-17-3-6-20)7-18-11(23)8-21-4-1-10(22)19-12(21)24/h1,4,9,17H,2-3,5-8H2,(H,18,23)(H,19,22,24)
InChIKeyJSWWSSAJQGUPPH-UHFFFAOYSA-N
MW349.31 g/mol
LogP-1.51
Rot. Bonds5

About 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide

2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120813389) has the molecular formula C13H18F3N5O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120813389
Molecular FormulaC13H18F3N5O3
Molecular Weight349.31 g/mol
Exact Mass349.14
IUPAC Name2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H18F3N5O3/c14-13(15,16)9(20-5-2-17-3-6-20)7-18-11(23)8-21-4-1-10(22)19-12(21)24/h1,4,9,17H,2-3,5-8H2,(H,18,23)(H,19,22,24)
InChIKeyJSWWSSAJQGUPPH-UHFFFAOYSA-N
XLogP-1.51
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 5-1.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The IUPAC name of 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120813389) is 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is O=C(Cn1ccc(=O)[nH]c1=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The InChIKey is JSWWSSAJQGUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O3/c14-13(15,16)9(20-5-2-17-3-6-20)7-18-11(23)8-21-4-1-10(22)19-12(21)24/h1,4,9,17H,2-3,5-8H2,(H,18,23)(H,19,22,24).
What are the key properties of 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 349.31 g/mol, XLogP of -1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxopyrimidin-1-yl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is sourced from PubChem (CID 120813389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).