4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide

C19H14Cl2N8 — CID 19850685

IUPAC4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2ccc(N(C)c3nc(Cl)c(C#N)c(Cl)n3)cc2)cc1
InChIInChI=1S/C19H14Cl2N8/c1-29(19-25-16(20)15(10-22)17(21)26-19)14-8-6-13(7-9-14)28-27-12-4-2-11(3-5-12)18(23)24/h2-9H,1H3,(H3,23,24)/b28-27+
InChIKeyRHAQKXUDGJCENJ-BYYHNAKLSA-N
MW425.28 g/mol
LogP5.12
Rot. Bonds5

About 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide

4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide (PubChem CID 19850685) has the molecular formula C19H14Cl2N8 and a molecular weight of 425.28 g/mol. Its IUPAC name is 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide
PubChem CID19850685
Molecular FormulaC19H14Cl2N8
Molecular Weight425.28 g/mol
Exact Mass424.07
IUPAC Name4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2ccc(N(C)c3nc(Cl)c(C#N)c(Cl)n3)cc2)cc1
InChIInChI=1S/C19H14Cl2N8/c1-29(19-25-16(20)15(10-22)17(21)26-19)14-8-6-13(7-9-14)28-27-12-4-2-11(3-5-12)18(23)24/h2-9H,1H3,(H3,23,24)/b28-27+
InChIKeyRHAQKXUDGJCENJ-BYYHNAKLSA-N
XLogP5.12
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine
CID 56638568
2-[4-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]phenyl]diazenyl]phenyl]guanidine;hydrochloride
CID 173393569
4-[methyl-(1-methylimidazol-2-yl)amino]benzenecarboximidamide
CID 62969809
4-[methyl-(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarboximidamide
CID 65267617
4-[[4-carbamimidoyl-N-(3-hydroxypropyl)anilino]diazenyl]benzenecarboximidamide
CID 10088567
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarboximidamide
CID 136971709
4-[methyl-(2-methyl-4-pyridinyl)amino]benzenecarboximidamide
CID 113482500
4-[[methyl(2-methylpropyl)amino]diazenyl]benzenecarboximidamide;hydrochloride
CID 6431834
4-[3-(4-carbamimidoyl-N-methylanilino)propyl-methylamino]benzenecarboximidamide
CID 122182388
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-methylamino]benzenecarboximidamide
CID 62971388
4-[(5-bromopyrimidin-4-yl)-methylamino]benzenecarboximidamide
CID 66340530
4-[(3,5-dimethylcyclohexyl)-methylamino]benzenecarboximidamide
CID 64736917

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide (CID 19850685) is 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/c2ccc(N(C)c3nc(Cl)c(C#N)c(Cl)n3)cc2)cc1.
What is the InChIKey of 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide?
The InChIKey is RHAQKXUDGJCENJ-BYYHNAKLSA-N. The full InChI is InChI=1S/C19H14Cl2N8/c1-29(19-25-16(20)15(10-22)17(21)26-19)14-8-6-13(7-9-14)28-27-12-4-2-11(3-5-12)18(23)24/h2-9H,1H3,(H3,23,24)/b28-27+.
What are the key properties of 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide?
4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide has a molecular weight of 425.28 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4,6-dichloro-5-cyanopyrimidin-2-yl)-methylamino]phenyl]diazenyl]benzenecarboximidamide is sourced from PubChem (CID 19850685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).