3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide

C18H17N5O2 — CID 166409456

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(Oc3ccncn3)cc2)N=N1
InChIInChI=1S/C18H17N5O2/c1-2-3-10-18(22-23-18)11-8-16(24)21-14-4-6-15(7-5-14)25-17-9-12-19-13-20-17/h1,4-7,9,12-13H,3,8,10-11H2,(H,21,24)
InChIKeyJREVIUDYZAFMND-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.56
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide (PubChem CID 166409456) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
PubChem CID166409456
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2ccc(Oc3ccncn3)cc2)N=N1
InChIInChI=1S/C18H17N5O2/c1-2-3-10-18(22-23-18)11-8-16(24)21-14-4-6-15(7-5-14)25-17-9-12-19-13-20-17/h1,4-7,9,12-13H,3,8,10-11H2,(H,21,24)
InChIKeyJREVIUDYZAFMND-UHFFFAOYSA-N
XLogP3.56
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromoquinolin-6-yl)oxyphenyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 170459481
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(methanesulfonamido)phenyl]propanamide
CID 167985239
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2-methoxyethoxy)pyrimidin-5-yl]propanamide
CID 166418026
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 166417680
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
tert-butyl N-(4-pyrimidin-4-yloxyphenyl)carbamate
CID 133058698
1-(4-methoxyphenyl)-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 58930976
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 167908478
N-(4-pyrimidin-4-yloxyphenyl)-2-(3,3,3-trifluoropropylsulfonyl)acetamide
CID 155959198
3-(3-but-3-ynyldiazirin-3-yl)-N-(3-methyl-4-morpholin-4-ylphenyl)propanamide
CID 154771793
2-(4-cyclopropylpyrazol-1-yl)-N-(4-pyrimidin-4-yloxyphenyl)acetamide
CID 166397651
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]propanamide
CID 167801991

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide (CID 166409456) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide is C#CCCC1(CCC(=O)Nc2ccc(Oc3ccncn3)cc2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide?
The InChIKey is JREVIUDYZAFMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-2-3-10-18(22-23-18)11-8-16(24)21-14-4-6-15(7-5-14)25-17-9-12-19-13-20-17/h1,4-7,9,12-13H,3,8,10-11H2,(H,21,24).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-pyrimidin-4-yloxyphenyl)propanamide has a molecular weight of 335.37 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 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-(4-pyrimidin-4-yloxyphenyl)propanamide is sourced from PubChem (CID 166409456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).