N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide

C22H27BrN6O3 — CID 46914201

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(OCCN2CCOCC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C22H27BrN6O3/c1-16(2)15-29(21-19(23)14-25-20(13-24)26-21)27-22(30)17-3-5-18(6-4-17)32-12-9-28-7-10-31-11-8-28/h3-6,14,16H,7-12,15H2,1-2H3,(H,27,30)
InChIKeyLRVDMVZESZXJRG-UHFFFAOYSA-N
MW503.40 g/mol
LogP2.63
Rot. Bonds9

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide (PubChem CID 46914201) has the molecular formula C22H27BrN6O3 and a molecular weight of 503.40 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide
PubChem CID46914201
Molecular FormulaC22H27BrN6O3
Molecular Weight503.40 g/mol
Exact Mass502.13
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(OCCN2CCOCC2)cc1)c1nc(C#N)ncc1Br
InChIInChI=1S/C22H27BrN6O3/c1-16(2)15-29(21-19(23)14-25-20(13-24)26-21)27-22(30)17-3-5-18(6-4-17)32-12-9-28-7-10-31-11-8-28/h3-6,14,16H,7-12,15H2,1-2H3,(H,27,30)
InChIKeyLRVDMVZESZXJRG-UHFFFAOYSA-N
XLogP2.63
TPSA103.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide (CID 46914201) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide is CC(C)CN(NC(=O)c1ccc(OCCN2CCOCC2)cc1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide?
The InChIKey is LRVDMVZESZXJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O3/c1-16(2)15-29(21-19(23)14-25-20(13-24)26-21)27-22(30)17-3-5-18(6-4-17)32-12-9-28-7-10-31-11-8-28/h3-6,14,16H,7-12,15H2,1-2H3,(H,27,30).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide has a molecular weight of 503.40 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-(2-morpholin-4-ylethoxy)benzohydrazide is sourced from PubChem (CID 46914201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).