6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine

C23H17Cl2FN6 — CID 58065258

IUPAC6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)nc3)cc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C23H17Cl2FN6/c1-14-5-7-15(8-6-14)12-28-32-23-30-19(22-17(24)3-2-4-18(22)26)11-21(31-23)29-16-9-10-20(25)27-13-16/h2-13H,1H3,(H2,29,30,31,32)/b28-12+
InChIKeyIHKDSNDHKNWCQG-KVSWJAHQSA-N
MW467.34 g/mol
LogP6.48
Rot. Bonds6

About 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine (PubChem CID 58065258) has the molecular formula C23H17Cl2FN6 and a molecular weight of 467.34 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
PubChem CID58065258
Molecular FormulaC23H17Cl2FN6
Molecular Weight467.34 g/mol
Exact Mass466.09
IUPAC Name6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
SMILESCc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)nc3)cc(-c3c(F)cccc3Cl)n2)cc1
InChIInChI=1S/C23H17Cl2FN6/c1-14-5-7-15(8-6-14)12-28-32-23-30-19(22-17(24)3-2-4-18(22)26)11-21(31-23)29-16-9-10-20(25)27-13-16/h2-13H,1H3,(H2,29,30,31,32)/b28-12+
InChIKeyIHKDSNDHKNWCQG-KVSWJAHQSA-N
XLogP6.48
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.34
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

SD-208
CID 10316032
4-N-[(2,4-dichlorophenyl)methyl]-2-N-methyl-6-pyridin-2-ylpyrimidine-2,4-diamine
CID 86277841
5-Chloro-6-methyl-N-(2-phenylethyl)-2-pyridin-2-ylpyrimidin-4-amine
CID 2740174
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
(2-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744107
5-(4-{[(2-Chloropyridin-4-yl)methyl]amino}phenyl)-6-ethylpyrimidine-2,4-diamine
CID 11537683
(1r)-N~2~-[5-Chloro-2-(5-Chloropyridin-2-Yl)-6-Methylpyrimidin-4-Yl]-1-Phenyl-N~1~-(4-Phenylbutyl)ethane-1,2-Diamine
CID 71602590
Pyrazine-Pyridine Biheteroaryl 59
CID 5330384
N~1~-(4-{2-[(3-Chlorophenyl)amino]pyrimidin-4-Yl}pyridin-2-Yl)ethane-1,2-Diamine
CID 21948240
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
5-(2,4-Dichlorobenzyl)-2-(2-pyridinyl)-4,6-pyrimidinediamine
CID 3379829
N-(4-(1-((6-aminopyridin-2-yl)methyl)-5-(2-chlorophenyl)-1H-pyrrol-2-yl)phenyl)pyrimidin-5-amine
CID 11546946

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine (CID 58065258) is 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)nc3)cc(-c3c(F)cccc3Cl)n2)cc1.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is IHKDSNDHKNWCQG-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H17Cl2FN6/c1-14-5-7-15(8-6-14)12-28-32-23-30-19(22-17(24)3-2-4-18(22)26)11-21(31-23)29-16-9-10-20(25)27-13-16/h2-13H,1H3,(H2,29,30,31,32)/b28-12+.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine?
6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 467.34 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 58065258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).