N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide

C21H26N6O3 — CID 143419540

IUPACN'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(CN2CCC(O)C2)cc1)c1nc(C#N)ncc1O
InChIInChI=1S/C21H26N6O3/c1-14(2)11-27(20-18(29)10-23-19(9-22)24-20)25-21(30)16-5-3-15(4-6-16)12-26-8-7-17(28)13-26/h3-6,10,14,17,28-29H,7-8,11-13H2,1-2H3,(H,25,30)
InChIKeySKPJEHZYYMJVOC-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.43
Rot. Bonds7

About N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide (PubChem CID 143419540) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide.

Molecular Properties

Compound NameN'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
PubChem CID143419540
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC NameN'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(CN2CCC(O)C2)cc1)c1nc(C#N)ncc1O
InChIInChI=1S/C21H26N6O3/c1-14(2)11-27(20-18(29)10-23-19(9-22)24-20)25-21(30)16-5-3-15(4-6-16)12-26-8-7-17(28)13-26/h3-6,10,14,17,28-29H,7-8,11-13H2,1-2H3,(H,25,30)
InChIKeySKPJEHZYYMJVOC-UHFFFAOYSA-N
XLogP1.43
TPSA125.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[(3-methylpyrrolidin-1-yl)methyl]benzohydrazide
CID 143419515
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(morpholin-4-ylmethyl)benzohydrazide
CID 70316326
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419543
N'-(5-chloro-2-cyanopyrimidin-4-yl)-4-[[4-(4-cyanophenyl)piperazin-1-yl]methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419529
N'-(2-cyano-5-ethenylpyrimidin-4-yl)-4-(2,5-dihydropyrrol-1-ylmethyl)-N'-(2-methylpropyl)benzohydrazide
CID 70316671
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-hydroxypiperidin-1-yl)methyl]benzohydrazide
CID 24983596
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 69499908
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-N'-(2,2-dimethylpropyl)-4-(4-propylpiperazin-1-yl)benzohydrazide
CID 143419560
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide
CID 46914475
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-cyclopentyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 24984065
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(furan-3-ylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide
CID 46914338
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(2-phenylethyl)benzohydrazide
CID 46914194

Frequently Asked Questions

What is the IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
The IUPAC name of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide (CID 143419540) is N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide.
What is the SMILES notation for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
The canonical SMILES for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide is CC(C)CN(NC(=O)c1ccc(CN2CCC(O)C2)cc1)c1nc(C#N)ncc1O.
What is the InChIKey of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
The InChIKey is SKPJEHZYYMJVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-14(2)11-27(20-18(29)10-23-19(9-22)24-20)25-21(30)16-5-3-15(4-6-16)12-26-8-7-17(28)13-26/h3-6,10,14,17,28-29H,7-8,11-13H2,1-2H3,(H,25,30).
What are the key properties of N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide?
N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide has a molecular weight of 410.48 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(3-hydroxypyrrolidin-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide is sourced from PubChem (CID 143419540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).