N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide

C18H18ClN3O2 — CID 56688312

IUPACN-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide
SMILESC#CCCCN(C(C)=O)c1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C18H18ClN3O2/c1-3-4-8-11-22(14(2)23)17-18(24)21(13-16(19)20-17)12-15-9-6-5-7-10-15/h1,5-7,9-10,13H,4,8,11-12H2,2H3
InChIKeyVPPMZYHWOAOBLD-UHFFFAOYSA-N
MW343.81 g/mol
LogP2.71
Rot. Bonds6

About N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide

N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide (PubChem CID 56688312) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide.

Molecular Properties

Compound NameN-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide
PubChem CID56688312
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC NameN-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide
SMILESC#CCCCN(C(C)=O)c1nc(Cl)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C18H18ClN3O2/c1-3-4-8-11-22(14(2)23)17-18(24)21(13-16(19)20-17)12-15-9-6-5-7-10-15/h1,5-7,9-10,13H,4,8,11-12H2,2H3
InChIKeyVPPMZYHWOAOBLD-UHFFFAOYSA-N
XLogP2.71
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide?
The IUPAC name of N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide (CID 56688312) is N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide.
What is the SMILES notation for N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide?
The canonical SMILES for N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide is C#CCCCN(C(C)=O)c1nc(Cl)cn(Cc2ccccc2)c1=O.
What is the InChIKey of N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide?
The InChIKey is VPPMZYHWOAOBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-3-4-8-11-22(14(2)23)17-18(24)21(13-16(19)20-17)12-15-9-6-5-7-10-15/h1,5-7,9-10,13H,4,8,11-12H2,2H3.
What are the key properties of N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide?
N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide has a molecular weight of 343.81 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzyl-6-chloro-3-oxopyrazin-2-yl)-N-pent-4-ynylacetamide is sourced from PubChem (CID 56688312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).