3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide

C15H19N5O3 — CID 166418026

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2cnc(OCCOC)nc2)N=N1
InChIInChI=1S/C15H19N5O3/c1-3-4-6-15(19-20-15)7-5-13(21)18-12-10-16-14(17-11-12)23-9-8-22-2/h1,10-11H,4-9H2,2H3,(H,18,21)
InChIKeyNXELYEJCOOUWMW-UHFFFAOYSA-N
MW317.35 g/mol
LogP1.80
Rot. Bonds10

About 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide (PubChem CID 166418026) 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-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
PubChem CID166418026
Molecular FormulaC15H19N5O3
Molecular Weight317.35 g/mol
Exact Mass317.15
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
SMILESC#CCCC1(CCC(=O)Nc2cnc(OCCOC)nc2)N=N1
InChIInChI=1S/C15H19N5O3/c1-3-4-6-15(19-20-15)7-5-13(21)18-12-10-16-14(17-11-12)23-9-8-22-2/h1,10-11H,4-9H2,2H3,(H,18,21)
InChIKeyNXELYEJCOOUWMW-UHFFFAOYSA-N
XLogP1.80
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
CID 166409456
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
N-(3-acetamido-2-methylphenyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 167831893
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,3-thiazol-4-yl]propanoate
CID 166417899
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-2-oxo-1H-pyridine-3-carboxylic acid
CID 166430204
N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 170459481
4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5-fluoro-2-methoxybenzoic acid
CID 167901371
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
5-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 167808643
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 166417680

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide (CID 166418026) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide is C#CCCC1(CCC(=O)Nc2cnc(OCCOC)nc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide?
The InChIKey is NXELYEJCOOUWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3/c1-3-4-6-15(19-20-15)7-5-13(21)18-12-10-16-14(17-11-12)23-9-8-22-2/h1,10-11H,4-9H2,2H3,(H,18,21).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide has a molecular weight of 317.35 g/mol, XLogP of 1.80, 10 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-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide is sourced from PubChem (CID 166418026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).