N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide

C17H26N4O3 — CID 166552106

IUPACN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide
SMILESCC(C)CCOCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C17H26N4O3/c1-12(2)7-9-24-11-15(22)19-8-5-6-14-10-21(13(3)4)17(23)20-16(14)18/h10,12-13H,7-9,11H2,1-4H3,(H,19,22)(H2,18,20,23)
InChIKeyYRUJRYCRXTXDDV-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.94
Rot. Bonds7

About N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide

N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide (PubChem CID 166552106) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide
PubChem CID166552106
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide
SMILESCC(C)CCOCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C17H26N4O3/c1-12(2)7-9-24-11-15(22)19-8-5-6-14-10-21(13(3)4)17(23)20-16(14)18/h10,12-13H,7-9,11H2,1-4H3,(H,19,22)(H2,18,20,23)
InChIKeyYRUJRYCRXTXDDV-UHFFFAOYSA-N
XLogP0.94
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.94
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-(3-methylbutoxy)acetamide?
The IUPAC name of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide (CID 166552106) is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide.
What is the SMILES notation for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide?
The canonical SMILES for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide is CC(C)CCOCC(=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-(3-methylbutoxy)acetamide?
The InChIKey is YRUJRYCRXTXDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12(2)7-9-24-11-15(22)19-8-5-6-14-10-21(13(3)4)17(23)20-16(14)18/h10,12-13H,7-9,11H2,1-4H3,(H,19,22)(H2,18,20,23).
What are the key properties of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide?
N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]-2-(3-methylbutoxy)acetamide has a molecular weight of 334.42 g/mol, XLogP of 0.94, 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-(3-methylbutoxy)acetamide is sourced from PubChem (CID 166552106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).