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

C17H22N6O2 — CID 166423297

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(c3nc(C)cc(=O)[nH]3)C2)N=N1
InChIInChI=1S/C17H22N6O2/c1-3-4-7-17(21-22-17)8-5-14(24)19-13-6-9-23(11-13)16-18-12(2)10-15(25)20-16/h1,10,13H,4-9,11H2,2H3,(H,19,24)(H,18,20,25)
InChIKeyVUQPNQLBUCBDRA-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.13
Rot. Bonds7

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

3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide (PubChem CID 166423297) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide
PubChem CID166423297
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC2CCN(c3nc(C)cc(=O)[nH]3)C2)N=N1
InChIInChI=1S/C17H22N6O2/c1-3-4-7-17(21-22-17)8-5-14(24)19-13-6-9-23(11-13)16-18-12(2)10-15(25)20-16/h1,10,13H,4-9,11H2,2H3,(H,19,24)(H,18,20,25)
InChIKeyVUQPNQLBUCBDRA-UHFFFAOYSA-N
XLogP1.13
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.13
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-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide (CID 166423297) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide is C#CCCC1(CCC(=O)NC2CCN(c3nc(C)cc(=O)[nH]3)C2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide?
The InChIKey is VUQPNQLBUCBDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-4-7-17(21-22-17)8-5-14(24)19-13-6-9-23(11-13)16-18-12(2)10-15(25)20-16/h1,10,13H,4-9,11H2,2H3,(H,19,24)(H,18,20,25).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide has a molecular weight of 342.40 g/mol, XLogP of 1.13, 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-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 166423297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).