N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide

C20H15BrN4O — CID 131745299

IUPACN'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide
SMILESCc1ccc(-c2nc(N=CNO)c(Br)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H15BrN4O/c1-13-2-6-16(7-3-13)19-17(15-8-4-14(11-22)5-9-15)10-18(21)20(25-19)23-12-24-26/h2-10,12,26H,1H3,(H,23,24,25)
InChIKeyIQZQKNVGRNLMRD-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.00
Rot. Bonds4

About N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide

N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide (PubChem CID 131745299) has the molecular formula C20H15BrN4O and a molecular weight of 407.27 g/mol. Its IUPAC name is N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide.

Molecular Properties

Compound NameN'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide
PubChem CID131745299
Molecular FormulaC20H15BrN4O
Molecular Weight407.27 g/mol
Exact Mass406.04
IUPAC NameN'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide
SMILESCc1ccc(-c2nc(N=CNO)c(Br)cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C20H15BrN4O/c1-13-2-6-16(7-3-13)19-17(15-8-4-14(11-22)5-9-15)10-18(21)20(25-19)23-12-24-26/h2-10,12,26H,1H3,(H,23,24,25)
InChIKeyIQZQKNVGRNLMRD-UHFFFAOYSA-N
XLogP5.00
TPSA81.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-cyanophenyl)-N-hydroxymethanimidamide
CID 20763402
4-(2-fluoro-4-methylphenyl)benzonitrile
CID 18724351
N'-[4-(4-bromophenyl)-3-cyano-6-(4-methylphenyl)-2-pyridinyl]-N,N-dimethylmethanimidamide
CID 171367060
4-[4-[8-(4-methylphenyl)naphthalen-1-yl]phenyl]benzonitrile
CID 155443203
N,N-dimethyl-N'-[3,4,5-tricyano-6-(4-methylphenyl)-2-pyridinyl]methanimidamide
CID 3758823
4-[6-methanimidoyl-2-(4-methylphenyl)-5-(piperidin-4-ylamino)-3-pyridinyl]benzonitrile
CID 167185315
4-[1-butyl-5-(4-methylphenyl)pyrrolo[3,2-b]pyridin-6-yl]benzonitrile
CID 118152078
N'-[3-acetyl-6-(3-cyanophenyl)-5-quinolin-6-yl-2-pyridinyl]-N,N-dimethylmethanimidamide
CID 172798162
4-(6-amino-3-bromo-2-pyridinyl)benzonitrile
CID 122582132
4-[2,5-bis(4-cyanophenyl)-1-methylimidazol-4-yl]benzonitrile
CID 141483083
4-[6-(aminomethyl)-5-[(3-fluoropyrrolidin-3-yl)methylamino]-2-(4-methylphenyl)-3-pyridinyl]benzonitrile
CID 145029357
4-[5-(4-methylphenyl)-1-(piperidin-4-ylmethyl)pyrazolo[4,5-b]pyridin-6-yl]benzonitrile
CID 121283073

Frequently Asked Questions

What is the IUPAC name of N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide?
The IUPAC name of N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide (CID 131745299) is N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide.
What is the SMILES notation for N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide?
The canonical SMILES for N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide is Cc1ccc(-c2nc(N=CNO)c(Br)cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide?
The InChIKey is IQZQKNVGRNLMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O/c1-13-2-6-16(7-3-13)19-17(15-8-4-14(11-22)5-9-15)10-18(21)20(25-19)23-12-24-26/h2-10,12,26H,1H3,(H,23,24,25).
What are the key properties of N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide?
N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide has a molecular weight of 407.27 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-bromo-5-(4-cyanophenyl)-6-(4-methylphenyl)-2-pyridinyl]-N-hydroxymethanimidamide is sourced from PubChem (CID 131745299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).