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

C16H21N5O2 — CID 166418061

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC(C)(C)c2nc(C)cc(=O)[nH]2)N=N1
InChIInChI=1S/C16H21N5O2/c1-5-6-8-16(20-21-16)9-7-12(22)19-15(3,4)14-17-11(2)10-13(23)18-14/h1,10H,6-9H2,2-4H3,(H,19,22)(H,17,18,23)
InChIKeySBBVFIHVYZPSGY-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.79
Rot. Bonds7

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

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide (PubChem CID 166418061) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide
PubChem CID166418061
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide
SMILESC#CCCC1(CCC(=O)NC(C)(C)c2nc(C)cc(=O)[nH]2)N=N1
InChIInChI=1S/C16H21N5O2/c1-5-6-8-16(20-21-16)9-7-12(22)19-15(3,4)14-17-11(2)10-13(23)18-14/h1,10H,6-9H2,2-4H3,(H,19,22)(H,17,18,23)
InChIKeySBBVFIHVYZPSGY-UHFFFAOYSA-N
XLogP1.79
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.79
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-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide (CID 166418061) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide is C#CCCC1(CCC(=O)NC(C)(C)c2nc(C)cc(=O)[nH]2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide?
The InChIKey is SBBVFIHVYZPSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-5-6-8-16(20-21-16)9-7-12(22)19-15(3,4)14-17-11(2)10-13(23)18-14/h1,10H,6-9H2,2-4H3,(H,19,22)(H,17,18,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide has a molecular weight of 315.38 g/mol, XLogP of 1.79, 7 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-(4-methyl-6-oxo-1H-pyrimidin-2-yl)propan-2-yl]propanamide is sourced from PubChem (CID 166418061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).