3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide

C17H21N5O2 — CID 166418098

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(=O)[nH]c(C3CCC3)n2)N=N1
InChIInChI=1S/C17H21N5O2/c1-2-3-8-17(21-22-17)9-7-14(23)18-11-13-10-15(24)20-16(19-13)12-5-4-6-12/h1,10,12H,3-9,11H2,(H,18,23)(H,19,20,24)
InChIKeyOVMIDXSUPXKPIF-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.01
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide (PubChem CID 166418098) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
PubChem CID166418098
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cc(=O)[nH]c(C3CCC3)n2)N=N1
InChIInChI=1S/C17H21N5O2/c1-2-3-8-17(21-22-17)9-7-14(23)18-11-13-10-15(24)20-16(19-13)12-5-4-6-12/h1,10,12H,3-9,11H2,(H,18,23)(H,19,20,24)
InChIKeyOVMIDXSUPXKPIF-UHFFFAOYSA-N
XLogP2.01
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.01
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 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide (CID 166418098) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide is C#CCCC1(CCC(=O)NCc2cc(=O)[nH]c(C3CCC3)n2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
The InChIKey is OVMIDXSUPXKPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-2-3-8-17(21-22-17)9-7-14(23)18-11-13-10-15(24)20-16(19-13)12-5-4-6-12/h1,10,12H,3-9,11H2,(H,18,23)(H,19,20,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide has a molecular weight of 327.39 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-cyclobutyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide is sourced from PubChem (CID 166418098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).