N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide

C13H15F3N4O4 — CID 2968825

IUPACN-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
SMILESCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C13H15F3N4O4/c1-5(2)4-20-8-7(9(22)18-11(20)24)12(10(23)17-8,13(14,15)16)19-6(3)21/h5H,4H2,1-3H3,(H,17,23)(H,19,21)(H,18,22,24)
InChIKeyUFSOETHNIUZXPU-UHFFFAOYSA-N
MW348.28 g/mol
LogP0.04
Rot. Bonds3

About N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide

N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide (PubChem CID 2968825) has the molecular formula C13H15F3N4O4 and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
PubChem CID2968825
Molecular FormulaC13H15F3N4O4
Molecular Weight348.28 g/mol
Exact Mass348.10
IUPAC NameN-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide
SMILESCC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C
InChIInChI=1S/C13H15F3N4O4/c1-5(2)4-20-8-7(9(22)18-11(20)24)12(10(23)17-8,13(14,15)16)19-6(3)21/h5H,4H2,1-3H3,(H,17,23)(H,19,21)(H,18,22,24)
InChIKeyUFSOETHNIUZXPU-UHFFFAOYSA-N
XLogP0.04
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
The IUPAC name of N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide (CID 2968825) is N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
The canonical SMILES for N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide is CC(=O)NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2CC(C)C.
What is the InChIKey of N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
The InChIKey is UFSOETHNIUZXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O4/c1-5(2)4-20-8-7(9(22)18-11(20)24)12(10(23)17-8,13(14,15)16)19-6(3)21/h5H,4H2,1-3H3,(H,17,23)(H,19,21)(H,18,22,24).
What are the key properties of N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide?
N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide has a molecular weight of 348.28 g/mol, XLogP of 0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropyl)-2,4,6-trioxo-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 2968825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).