N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide

C23H26N6O — CID 70316671

IUPACN'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
SMILESC=Cc1cnc(C#N)nc1N(CC(C)C)NC(=O)c1ccc(CN2CC=CC2)cc1
InChIInChI=1S/C23H26N6O/c1-4-19-14-25-21(13-24)26-22(19)29(15-17(2)3)27-23(30)20-9-7-18(8-10-20)16-28-11-5-6-12-28/h4-10,14,17H,1,11-12,15-16H2,2-3H3,(H,27,30)
InChIKeyHBDMIFSFMOMYNZ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.17
Rot. Bonds8

About N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide

N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide (PubChem CID 70316671) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide.

Molecular Properties

Compound NameN'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
PubChem CID70316671
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC NameN'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
SMILESC=Cc1cnc(C#N)nc1N(CC(C)C)NC(=O)c1ccc(CN2CC=CC2)cc1
InChIInChI=1S/C23H26N6O/c1-4-19-14-25-21(13-24)26-22(19)29(15-17(2)3)27-23(30)20-9-7-18(8-10-20)16-28-11-5-6-12-28/h4-10,14,17H,1,11-12,15-16H2,2-3H3,(H,27,30)
InChIKeyHBDMIFSFMOMYNZ-UHFFFAOYSA-N
XLogP3.17
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The IUPAC name of N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide (CID 70316671) is N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The canonical SMILES for N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide is C=Cc1cnc(C#N)nc1N(CC(C)C)NC(=O)c1ccc(CN2CC=CC2)cc1.
What is the InChIKey of N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The InChIKey is HBDMIFSFMOMYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-4-19-14-25-21(13-24)26-22(19)29(15-17(2)3)27-23(30)20-9-7-18(8-10-20)16-28-11-5-6-12-28/h4-10,14,17H,1,11-12,15-16H2,2-3H3,(H,27,30).
What are the key properties of N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 402.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 70316671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).