3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide

C15H19N5O3 — CID 166417847

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(=O)n(C)c(=O)n2C)N=N1
InChIInChI=1S/C15H19N5O3/c1-4-5-7-15(17-18-15)8-6-12(21)16-10-11-9-13(22)20(3)14(23)19(11)2/h1,9H,5-8,10H2,2-3H3,(H,16,21)
InChIKeyZVBBFOSHDHKBES-UHFFFAOYSA-N
MW317.35 g/mol
LogP0.06
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide (PubChem CID 166417847) has the molecular formula C15H19N5O3 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide
PubChem CID166417847
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(=O)n(C)c(=O)n2C)N=N1
InChIInChI=1S/C15H19N5O3/c1-4-5-7-15(17-18-15)8-6-12(21)16-10-11-9-13(22)20(3)14(23)19(11)2/h1,9H,5-8,10H2,2-3H3,(H,16,21)
InChIKeyZVBBFOSHDHKBES-UHFFFAOYSA-N
XLogP0.06
TPSA97.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide (CID 166417847) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2cc(=O)n(C)c(=O)n2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide?
The InChIKey is ZVBBFOSHDHKBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-4-5-7-15(17-18-15)8-6-12(21)16-10-11-9-13(22)20(3)14(23)19(11)2/h1,9H,5-8,10H2,2-3H3,(H,16,21).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide has a molecular weight of 317.35 g/mol, XLogP of 0.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl]propanamide is sourced from PubChem (CID 166417847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).