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

C13H18N4O3 — CID 166551943

IUPACN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide
SMILESCCCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C13H18N4O3/c1-3-7-20-9-11(18)15-6-4-5-10-8-17(2)13(19)16-12(10)14/h8H,3,6-7,9H2,1-2H3,(H,15,18)(H2,14,16,19)
InChIKeyNGDYVZJXFRVEEH-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.74
Rot. Bonds5

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

N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide (PubChem CID 166551943) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide.

Molecular Properties

Compound NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide
PubChem CID166551943
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC NameN-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide
SMILESCCCOCC(=O)NCC#Cc1cn(C)c(=O)nc1N
InChIInChI=1S/C13H18N4O3/c1-3-7-20-9-11(18)15-6-4-5-10-8-17(2)13(19)16-12(10)14/h8H,3,6-7,9H2,1-2H3,(H,15,18)(H2,14,16,19)
InChIKeyNGDYVZJXFRVEEH-UHFFFAOYSA-N
XLogP-0.74
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.74
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?
The IUPAC name of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide (CID 166551943) is N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide.
What is the SMILES notation for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide?
The canonical SMILES for N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide is 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?
The InChIKey is NGDYVZJXFRVEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-7-20-9-11(18)15-6-4-5-10-8-17(2)13(19)16-12(10)14/h8H,3,6-7,9H2,1-2H3,(H,15,18)(H2,14,16,19).
What are the key properties of N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide?
N-[3-(4-amino-1-methyl-2-oxopyrimidin-5-yl)prop-2-ynyl]-2-propoxyacetamide has a molecular weight of 278.31 g/mol, XLogP of -0.74, 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 is sourced from PubChem (CID 166551943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).