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

C12H16N4O2 — CID 159157542

IUPACN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C12H16N4O2/c1-8(2)16-7-10(11(13)15-12(16)18)5-4-6-14-9(3)17/h7-8H,6H2,1-3H3,(H,14,17)(H2,13,15,18)
InChIKeyKKBSUXTYECGOLM-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.11
Rot. Bonds2

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

N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide (PubChem CID 159157542) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide
PubChem CID159157542
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC NameN-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1cn(C(C)C)c(=O)nc1N
InChIInChI=1S/C12H16N4O2/c1-8(2)16-7-10(11(13)15-12(16)18)5-4-6-14-9(3)17/h7-8H,6H2,1-3H3,(H,14,17)(H2,13,15,18)
InChIKeyKKBSUXTYECGOLM-UHFFFAOYSA-N
XLogP-0.11
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]acetamide?
The IUPAC name of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide (CID 159157542) is N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide is CC(=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]acetamide?
The InChIKey is KKBSUXTYECGOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(2)16-7-10(11(13)15-12(16)18)5-4-6-14-9(3)17/h7-8H,6H2,1-3H3,(H,14,17)(H2,13,15,18).
What are the key properties of N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide?
N-[3-(4-amino-2-oxo-1-propan-2-ylpyrimidin-5-yl)prop-2-ynyl]acetamide has a molecular weight of 248.29 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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]acetamide is sourced from PubChem (CID 159157542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).