N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C15H19F3N4O6 — CID 155421320

IUPACN-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCOC(CO)C(Cn1cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCN
InChIInChI=1S/C15H19F3N4O6/c1-27-11(7-23)10(28-8-19)6-22-5-9(12(24)21-14(22)26)3-2-4-20-13(25)15(16,17)18/h5,10-11,23H,4,6-8,19H2,1H3,(H,20,25)(H,21,24,26)
InChIKeyTXQJCLRWMPNETD-UHFFFAOYSA-N
MW408.33 g/mol
LogP-2.12
Rot. Bonds8

About N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 155421320) has the molecular formula C15H19F3N4O6 and a molecular weight of 408.33 g/mol. Its IUPAC name is N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID155421320
Molecular FormulaC15H19F3N4O6
Molecular Weight408.33 g/mol
Exact Mass408.13
IUPAC NameN-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCOC(CO)C(Cn1cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCN
InChIInChI=1S/C15H19F3N4O6/c1-27-11(7-23)10(28-8-19)6-22-5-9(12(24)21-14(22)26)3-2-4-20-13(25)15(16,17)18/h5,10-11,23H,4,6-8,19H2,1H3,(H,20,25)(H,21,24,26)
InChIKeyTXQJCLRWMPNETD-UHFFFAOYSA-N
XLogP-2.12
TPSA148.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 5-2.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[3-[1-[[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 54316676
2,2,2-trifluoro-N-[3-[1-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 134901966
1-ethyl-5-(3-hydroxyprop-1-ynyl)pyrimidine-2,4-dione
CID 169267134
N-[3-[1-[(2R,4S,5R)-4-(azidomethoxy)-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 86613610
ethane;2-hydroxy-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]acetamide
CID 164912261
5-(3-hydroxyprop-1-ynyl)-1-propan-2-ylpyrimidine-2,4-dione
CID 164872342
ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide
CID 166551975
ethane;2-methyl-N-[3-(1-methyl-2,4-dioxopyrimidin-5-yl)prop-2-ynyl]propanamide
CID 163281705
N-[3-(2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-4-methylpentanamide
CID 168810176
N-[3-[4-acetamido-1-[4-(azidomethoxy)-6-hydroxy-5-methylhexan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 118398276
N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane
CID 142198643
N-[3-[1-[(2R,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(1-ethoxyethoxy)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 155631232

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 155421320) is N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is COC(CO)C(Cn1cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCN.
What is the InChIKey of N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is TXQJCLRWMPNETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O6/c1-27-11(7-23)10(28-8-19)6-22-5-9(12(24)21-14(22)26)3-2-4-20-13(25)15(16,17)18/h5,10-11,23H,4,6-8,19H2,1H3,(H,20,25)(H,21,24,26).
What are the key properties of N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 408.33 g/mol, XLogP of -2.12, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2-(aminomethoxy)-4-hydroxy-3-methoxybutyl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 155421320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).