N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide

C20H18BrN5O — CID 46914475

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide
SMILESCC(C)CN(NC(=O)c1ccc2ccccc2c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C20H18BrN5O/c1-13(2)12-26(19-17(21)11-23-18(10-22)24-19)25-20(27)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,11,13H,12H2,1-2H3,(H,25,27)
InChIKeyMKAQCCAJEQCKKU-UHFFFAOYSA-N
MW424.30 g/mol
LogP4.07
Rot. Bonds5

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide (PubChem CID 46914475) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide
PubChem CID46914475
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide
SMILESCC(C)CN(NC(=O)c1ccc2ccccc2c1)c1nc(C#N)ncc1Br
InChIInChI=1S/C20H18BrN5O/c1-13(2)12-26(19-17(21)11-23-18(10-22)24-19)25-20(27)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,11,13H,12H2,1-2H3,(H,25,27)
InChIKeyMKAQCCAJEQCKKU-UHFFFAOYSA-N
XLogP4.07
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-cyano-5-hydroxypyrimidin-4-yl)-4-[(4,5-diphenylimidazol-1-yl)methyl]-N'-(2-methylpropyl)benzohydrazide
CID 143419543
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
CID 46915373
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(cyclopentylmethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;2,2,2-trifluoroacetic acid
CID 15979038
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-[(4-methylpiperazin-1-yl)methyl]-N'-(oxan-4-yl)benzohydrazide
CID 24985370
N-(1-bromopropan-2-yl)naphthalene-2-carboxamide
CID 114310701
2-methyl-4-naphthalen-2-yl-4-oxobutanenitrile
CID 53372806
3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
N-[4-(3-methylbutanoylamino)phenyl]naphthalene-2-carboxamide
CID 33026876
N-(2-cyanopropyl)-N-methylnaphthalene-2-carboxamide
CID 47205391
ethane;naphthalene-2-carbohydrazide
CID 91601372
3-[2-methylpropyl-[3-(naphthalene-2-carbonylamino)propanoyl]amino]propanoic acid
CID 119189971
N-(5-propan-2-yl-1H-pyrazol-3-yl)naphthalene-2-carboxamide
CID 47935018

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide (CID 46914475) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide is CC(C)CN(NC(=O)c1ccc2ccccc2c1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide?
The InChIKey is MKAQCCAJEQCKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c1-13(2)12-26(19-17(21)11-23-18(10-22)24-19)25-20(27)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,11,13H,12H2,1-2H3,(H,25,27).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide has a molecular weight of 424.30 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)naphthalene-2-carbohydrazide is sourced from PubChem (CID 46914475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).