3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide

C16H20N6O2 — CID 167918679

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)N=N1
InChIInChI=1S/C16H20N6O2/c1-2-3-6-16(20-21-16)7-4-14(23)19-12-5-8-22(10-12)13-9-15(24)18-11-17-13/h1,9,11-12H,3-8,10H2,(H,19,23)(H,17,18,24)
InChIKeyRNYQCLHAOQWADK-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.82
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide (PubChem CID 167918679) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide
PubChem CID167918679
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)N=N1
InChIInChI=1S/C16H20N6O2/c1-2-3-6-16(20-21-16)7-4-14(23)19-12-5-8-22(10-12)13-9-15(24)18-11-17-13/h1,9,11-12H,3-8,10H2,(H,19,23)(H,17,18,24)
InChIKeyRNYQCLHAOQWADK-UHFFFAOYSA-N
XLogP0.82
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
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-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide (CID 167918679) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide is C#CCCC1(CCC(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide?
The InChIKey is RNYQCLHAOQWADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-2-3-6-16(20-21-16)7-4-14(23)19-12-5-8-22(10-12)13-9-15(24)18-11-17-13/h1,9,11-12H,3-8,10H2,(H,19,23)(H,17,18,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide has a molecular weight of 328.38 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 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-[1-(6-oxo-1H-pyrimidin-4-yl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 167918679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).