N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide

C25H27N5O4 — CID 54034880

IUPACN-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide
SMILESCCOc1cc(C2=NN(C(NC(=O)N3C=CN=CC3)c3ccccc3)C(=O)CC2)ccc1OC
InChIInChI=1S/C25H27N5O4/c1-3-34-22-17-19(9-11-21(22)33-2)20-10-12-23(31)30(28-20)24(18-7-5-4-6-8-18)27-25(32)29-15-13-26-14-16-29/h4-9,11,13-15,17,24H,3,10,12,16H2,1-2H3,(H,27,32)
InChIKeyLIFNLOYXZRLMFA-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.69
Rot. Bonds7

About N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide

N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide (PubChem CID 54034880) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide.

Molecular Properties

Compound NameN-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide
PubChem CID54034880
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC NameN-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide
SMILESCCOc1cc(C2=NN(C(NC(=O)N3C=CN=CC3)c3ccccc3)C(=O)CC2)ccc1OC
InChIInChI=1S/C25H27N5O4/c1-3-34-22-17-19(9-11-21(22)33-2)20-10-12-23(31)30(28-20)24(18-7-5-4-6-8-18)27-25(32)29-15-13-26-14-16-29/h4-9,11,13-15,17,24H,3,10,12,16H2,1-2H3,(H,27,32)
InChIKeyLIFNLOYXZRLMFA-UHFFFAOYSA-N
XLogP3.69
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide?
The IUPAC name of N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide (CID 54034880) is N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide.
What is the SMILES notation for N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide?
The canonical SMILES for N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide is CCOc1cc(C2=NN(C(NC(=O)N3C=CN=CC3)c3ccccc3)C(=O)CC2)ccc1OC.
What is the InChIKey of N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide?
The InChIKey is LIFNLOYXZRLMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-3-34-22-17-19(9-11-21(22)33-2)20-10-12-23(31)30(28-20)24(18-7-5-4-6-8-18)27-25(32)29-15-13-26-14-16-29/h4-9,11,13-15,17,24H,3,10,12,16H2,1-2H3,(H,27,32).
What are the key properties of N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide?
N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethoxy-4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-phenylmethyl]-2H-pyrazine-1-carboxamide is sourced from PubChem (CID 54034880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).