4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile

C18H12Cl2N6 — CID 25259849

IUPAC4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=N/Nc2nc(Cl)cc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H12Cl2N6/c19-14-2-1-3-15(8-14)23-17-9-16(20)24-18(25-17)26-22-11-13-6-4-12(10-21)5-7-13/h1-9,11H,(H2,23,24,25,26)/b22-11+
InChIKeyYHHBXMSKIKFYRH-SSDVNMTOSA-N
MW383.24 g/mol
LogP4.84
Rot. Bonds5

About 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile

4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile (PubChem CID 25259849) has the molecular formula C18H12Cl2N6 and a molecular weight of 383.24 g/mol. Its IUPAC name is 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile
PubChem CID25259849
Molecular FormulaC18H12Cl2N6
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile
SMILESN#Cc1ccc(/C=N/Nc2nc(Cl)cc(Nc3cccc(Cl)c3)n2)cc1
InChIInChI=1S/C18H12Cl2N6/c19-14-2-1-3-15(8-14)23-17-9-16(20)24-18(25-17)26-22-11-13-6-4-12(10-21)5-7-13/h1-9,11H,(H2,23,24,25,26)/b22-11+
InChIKeyYHHBXMSKIKFYRH-SSDVNMTOSA-N
XLogP4.84
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
2-N-[(3-chlorophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092796
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
CID 80734947
N-[(Z)-benzylideneamino]-3-chloroaniline
CID 6444517
4-[[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]benzonitrile
CID 4231773
4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)amino]benzonitrile
CID 80949261
4-[[4-(3,5-dichloroanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112932222
8-N-(3-chlorophenyl)-4-N-[(4-chlorophenyl)methylideneamino]pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 169260201
3-[[[6-anilino-2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 139976250
2-N,4-N-bis[(4-methoxyphenyl)methylideneamino]-6-N-phenylpyrimidine-2,4,6-triamine
CID 139976229
4-N-(4-chlorophenyl)-2-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methylpyrimidine-2,4-diamine
CID 143789926
2-N-[(Z)-benzylideneamino]-6-chloro-4-N-phenyl-1,3,5-triazine-2,4-diamine;ethane
CID 91073006

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile (CID 25259849) is 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile is N#Cc1ccc(/C=N/Nc2nc(Cl)cc(Nc3cccc(Cl)c3)n2)cc1.
What is the InChIKey of 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?
The InChIKey is YHHBXMSKIKFYRH-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H12Cl2N6/c19-14-2-1-3-15(8-14)23-17-9-16(20)24-18(25-17)26-22-11-13-6-4-12(10-21)5-7-13/h1-9,11H,(H2,23,24,25,26)/b22-11+.
What are the key properties of 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile?
4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile has a molecular weight of 383.24 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]hydrazinylidene]methyl]benzonitrile is sourced from PubChem (CID 25259849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).