3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide

C15H19N5O2 — CID 167901543

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCn2cnc(C)cc2=O)N=N1
InChIInChI=1S/C15H19N5O2/c1-3-4-6-15(18-19-15)7-5-13(21)16-8-9-20-11-17-12(2)10-14(20)22/h1,10-11H,4-9H2,2H3,(H,16,21)
InChIKeyCSOCMVGQVBAURE-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.02
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide (PubChem CID 167901543) has the molecular formula C15H19N5O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
PubChem CID167901543
Molecular FormulaC15H19N5O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCn2cnc(C)cc2=O)N=N1
InChIInChI=1S/C15H19N5O2/c1-3-4-6-15(18-19-15)7-5-13(21)16-8-9-20-11-17-12(2)10-14(20)22/h1,10-11H,4-9H2,2H3,(H,16,21)
InChIKeyCSOCMVGQVBAURE-UHFFFAOYSA-N
XLogP1.02
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide (CID 167901543) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NCCn2cnc(C)cc2=O)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide?
The InChIKey is CSOCMVGQVBAURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2/c1-3-4-6-15(18-19-15)7-5-13(21)16-8-9-20-11-17-12(2)10-14(20)22/h1,10-11H,4-9H2,2H3,(H,16,21).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide has a molecular weight of 301.35 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 167901543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).