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

C15H18F3N3O5 — CID 58123042

IUPACN-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCCOC(Cn1cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C15H18F3N3O5/c1-3-25-11(26-4-2)9-21-8-10(12(22)20-14(21)24)6-5-7-19-13(23)15(16,17)18/h8,11H,3-4,7,9H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyMSAMSHIRTFQEGJ-UHFFFAOYSA-N
MW377.32 g/mol
LogP-0.03
Rot. Bonds7

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

N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (PubChem CID 58123042) has the molecular formula C15H18F3N3O5 and a molecular weight of 377.32 g/mol. Its IUPAC name is N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
PubChem CID58123042
Molecular FormulaC15H18F3N3O5
Molecular Weight377.32 g/mol
Exact Mass377.12
IUPAC NameN-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
SMILESCCOC(Cn1cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C15H18F3N3O5/c1-3-25-11(26-4-2)9-21-8-10(12(22)20-14(21)24)6-5-7-19-13(23)15(16,17)18/h8,11H,3-4,7,9H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyMSAMSHIRTFQEGJ-UHFFFAOYSA-N
XLogP-0.03
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide (CID 58123042) is N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is CCOC(Cn1cc(C#CCNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCC.
What is the InChIKey of N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
The InChIKey is MSAMSHIRTFQEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5/c1-3-25-11(26-4-2)9-21-8-10(12(22)20-14(21)24)6-5-7-19-13(23)15(16,17)18/h8,11H,3-4,7,9H2,1-2H3,(H,19,23)(H,20,22,24).
What are the key properties of N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide?
N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide has a molecular weight of 377.32 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58123042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).