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

C21H24N6O2 — CID 143419509

IUPACN'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(CN2CC=CC2)cc1)c1nc(C#N)ncc1O
InChIInChI=1S/C21H24N6O2/c1-15(2)13-27(20-18(28)12-23-19(11-22)24-20)25-21(29)17-7-5-16(6-8-17)14-26-9-3-4-10-26/h3-8,12,15,28H,9-10,13-14H2,1-2H3,(H,25,29)
InChIKeyACODZJIFFJNJKB-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.23
Rot. Bonds7

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

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide (PubChem CID 143419509) has the molecular formula C21H24N6O2 and a molecular weight of 392.46 g/mol. Its IUPAC name is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide.

Molecular Properties

Compound NameN'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
PubChem CID143419509
Molecular FormulaC21H24N6O2
Molecular Weight392.46 g/mol
Exact Mass392.20
IUPAC NameN'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(CN2CC=CC2)cc1)c1nc(C#N)ncc1O
InChIInChI=1S/C21H24N6O2/c1-15(2)13-27(20-18(28)12-23-19(11-22)24-20)25-21(29)17-7-5-16(6-8-17)14-26-9-3-4-10-26/h3-8,12,15,28H,9-10,13-14H2,1-2H3,(H,25,29)
InChIKeyACODZJIFFJNJKB-UHFFFAOYSA-N
XLogP2.23
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 15979039
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 16045426
N'-(5-bromo-2-cyano-4-pyrimidinyl)-N'-cyclopentyl-4-[(4-methyl-1-piperazinyl)methyl]benzohydrazide
CID 24984065
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2R)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984217
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(3-methylcyclopentyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24985027
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylbutyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46913911
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopent-3-en-1-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914195
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclohexylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914054
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-[(1R,2S)-2-methylcyclopentyl]-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914198
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-phenylbenzohydrazide
CID 46915072
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46916096
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-propylpentyl)benzohydrazide
CID 46913909

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide (CID 143419509) is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The canonical SMILES for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(NC(=O)c1ccc(CN2CC=CC2)cc1)c1nc(C#N)ncc1O.
What is the InChIKey of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
The InChIKey is ACODZJIFFJNJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2/c1-15(2)13-27(20-18(28)12-23-19(11-22)24-20)25-21(29)17-7-5-16(6-8-17)14-26-9-3-4-10-26/h3-8,12,15,28H,9-10,13-14H2,1-2H3,(H,25,29).
What are the key properties of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide?
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 392.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 143419509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).