N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide

C14H15F3N4O4 — CID 57033394

IUPACN-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1CC#CNC(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N4O4/c15-14(16,17)12(23)19-5-1-2-8-6-21(13(24)20-11(8)18)10-4-3-9(7-22)25-10/h6,9-10,22H,2-4,7H2,(H,19,23)(H2,18,20,24)/t9-,10+/m0/s1
InChIKeyXMEAQNDTLNENND-VHSXEESVSA-N
MW360.29 g/mol
LogP-0.32
Rot. Bonds3

About N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide

N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 57033394) has the molecular formula C14H15F3N4O4 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide
PubChem CID57033394
Molecular FormulaC14H15F3N4O4
Molecular Weight360.29 g/mol
Exact Mass360.10
IUPAC NameN-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide
SMILESNc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1CC#CNC(=O)C(F)(F)F
InChIInChI=1S/C14H15F3N4O4/c15-14(16,17)12(23)19-5-1-2-8-6-21(13(24)20-11(8)18)10-4-3-9(7-22)25-10/h6,9-10,22H,2-4,7H2,(H,19,23)(H2,18,20,24)/t9-,10+/m0/s1
InChIKeyXMEAQNDTLNENND-VHSXEESVSA-N
XLogP-0.32
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide (CID 57033394) is N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide is Nc1nc(=O)n([C@H]2CC[C@@H](CO)O2)cc1CC#CNC(=O)C(F)(F)F.
What is the InChIKey of N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is XMEAQNDTLNENND-VHSXEESVSA-N. The full InChI is InChI=1S/C14H15F3N4O4/c15-14(16,17)12(23)19-5-1-2-8-6-21(13(24)20-11(8)18)10-4-3-9(7-22)25-10/h6,9-10,22H,2-4,7H2,(H,19,23)(H2,18,20,24)/t9-,10+/m0/s1.
What are the key properties of N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 360.29 g/mol, XLogP of -0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-1-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57033394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).