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

C17H28N4O3 — CID 166552023

IUPACN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane
SMILESCC.CCCOCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C15H22N4O3.C2H6/c1-4-8-22-10-13(20)17-7-5-6-12-9-19(11(2)3)15(21)18-14(12)16;1-2/h9,11H,4,7-8,10H2,1-3H3,(H,17,20)(H2,16,18,21);1-2H3
InChIKeyBRBROTZGCSBUIV-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.33
Rot. Bonds6

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

N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane (PubChem CID 166552023) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane.

Molecular Properties

Compound NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane
PubChem CID166552023
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane
SMILESCC.CCCOCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C15H22N4O3.C2H6/c1-4-8-22-10-13(20)17-7-5-6-12-9-19(11(2)3)15(21)18-14(12)16;1-2/h9,11H,4,7-8,10H2,1-3H3,(H,17,20)(H2,16,18,21);1-2H3
InChIKeyBRBROTZGCSBUIV-UHFFFAOYSA-N
XLogP1.33
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.33
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-propoxyacetamide;ethane?
The IUPAC name of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane (CID 166552023) is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane.
What is the SMILES notation for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane?
The canonical SMILES for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane is CC.CCCOCC(=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-propoxyacetamide;ethane?
The InChIKey is BRBROTZGCSBUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3.C2H6/c1-4-8-22-10-13(20)17-7-5-6-12-9-19(11(2)3)15(21)18-14(12)16;1-2/h9,11H,4,7-8,10H2,1-3H3,(H,17,20)(H2,16,18,21);1-2H3.
What are the key properties of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane?
N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide;ethane has a molecular weight of 336.44 g/mol, XLogP of 1.33, 6 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-propoxyacetamide;ethane is sourced from PubChem (CID 166552023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).