N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

C13H12F3N3O5 — CID 58122991

IUPACN-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC#Cc1cn(CC2OCCO2)c(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O5/c14-13(15,16)11(21)17-3-1-2-8-6-19(12(22)18-10(8)20)7-9-23-4-5-24-9/h6,9H,3-5,7H2,(H,17,21)(H,18,20,22)
InChIKeyWBLUHUJFGCPNGM-UHFFFAOYSA-N
MW347.25 g/mol
LogP-1.06
Rot. Bonds3

About N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide

N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 58122991) has the molecular formula C13H12F3N3O5 and a molecular weight of 347.25 g/mol. Its IUPAC name is N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID58122991
Molecular FormulaC13H12F3N3O5
Molecular Weight347.25 g/mol
Exact Mass347.07
IUPAC NameN-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCC#Cc1cn(CC2OCCO2)c(=O)[nH]c1=O)C(F)(F)F
InChIInChI=1S/C13H12F3N3O5/c14-13(15,16)11(21)17-3-1-2-8-6-19(12(22)18-10(8)20)7-9-23-4-5-24-9/h6,9H,3-5,7H2,(H,17,21)(H,18,20,22)
InChIKeyWBLUHUJFGCPNGM-UHFFFAOYSA-N
XLogP-1.06
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 58122991) is N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is O=C(NCC#Cc1cn(CC2OCCO2)c(=O)[nH]c1=O)C(F)(F)F.
What is the InChIKey of N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is WBLUHUJFGCPNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O5/c14-13(15,16)11(21)17-3-1-2-8-6-19(12(22)18-10(8)20)7-9-23-4-5-24-9/h6,9H,3-5,7H2,(H,17,21)(H,18,20,22).
What are the key properties of N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 347.25 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58122991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).