N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane

C18H30N4O3 — CID 166552026

IUPACN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane
SMILESCC.CCCCOCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C16H24N4O3.C2H6/c1-4-5-9-23-11-14(21)18-8-6-7-13-10-20(12(2)3)16(22)19-15(13)17;1-2/h10,12H,4-5,8-9,11H2,1-3H3,(H,18,21)(H2,17,19,22);1-2H3
InChIKeyRQYDYWVBZRNEAD-UHFFFAOYSA-N
MW350.46 g/mol
LogP1.72
Rot. Bonds7

About N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane

N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane (PubChem CID 166552026) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane.

Molecular Properties

Compound NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane
PubChem CID166552026
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane
SMILESCC.CCCCOCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C16H24N4O3.C2H6/c1-4-5-9-23-11-14(21)18-8-6-7-13-10-20(12(2)3)16(22)19-15(13)17;1-2/h10,12H,4-5,8-9,11H2,1-3H3,(H,18,21)(H2,17,19,22);1-2H3
InChIKeyRQYDYWVBZRNEAD-UHFFFAOYSA-N
XLogP1.72
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane?
The IUPAC name of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane (CID 166552026) is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane.
What is the SMILES notation for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane?
The canonical SMILES for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane is CC.CCCCOCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N.
What is the InChIKey of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane?
The InChIKey is RQYDYWVBZRNEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3.C2H6/c1-4-5-9-23-11-14(21)18-8-6-7-13-10-20(12(2)3)16(22)19-15(13)17;1-2/h10,12H,4-5,8-9,11H2,1-3H3,(H,18,21)(H2,17,19,22);1-2H3.
What are the key properties of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane?
N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane has a molecular weight of 350.46 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-butoxyacetamide;ethane is sourced from PubChem (CID 166552026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).