N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane

C17H30N4O3 — CID 166551942

IUPACN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane
SMILESCC.CC.CCCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C13H18N4O3.2C2H6/c1-3-7-20-9-11(18)15-6-4-5-10-8-17(2)13(19)16-12(10)14;2*1-2/h8H,3,6-7,9H2,1-2H3,(H,15,18)(H2,14,16,19);2*1-2H3
InChIKeyARXHKEPNENWRKU-UHFFFAOYSA-N
MW338.45 g/mol
LogP1.31
Rot. Bonds5

About N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane

N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane (PubChem CID 166551942) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane.

Molecular Properties

Compound NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane
PubChem CID166551942
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane
SMILESCC.CC.CCCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C13H18N4O3.2C2H6/c1-3-7-20-9-11(18)15-6-4-5-10-8-17(2)13(19)16-12(10)14;2*1-2/h8H,3,6-7,9H2,1-2H3,(H,15,18)(H2,14,16,19);2*1-2H3
InChIKeyARXHKEPNENWRKU-UHFFFAOYSA-N
XLogP1.31
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.31
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-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane?
The IUPAC name of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane (CID 166551942) is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane.
What is the SMILES notation for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane?
The canonical SMILES for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane is CC.CC.CCCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N.
What is the InChIKey of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane?
The InChIKey is ARXHKEPNENWRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3.2C2H6/c1-3-7-20-9-11(18)15-6-4-5-10-8-17(2)13(19)16-12(10)14;2*1-2/h8H,3,6-7,9H2,1-2H3,(H,15,18)(H2,14,16,19);2*1-2H3.
What are the key properties of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane?
N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane has a molecular weight of 338.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane is sourced from PubChem (CID 166551942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).