5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine

C17H11ClF2N4O2 — CID 155243138

IUPAC5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine
SMILESCc1ncnc(Nc2c(F)cc(F)cc2[N+](=O)[O-])c1-c1ccccc1Cl
InChIInChI=1S/C17H11ClF2N4O2/c1-9-15(11-4-2-3-5-12(11)18)17(22-8-21-9)23-16-13(20)6-10(19)7-14(16)24(25)26/h2-8H,1H3,(H,21,22,23)
InChIKeyQQWAYULYJSXJIB-UHFFFAOYSA-N
MW376.75 g/mol
LogP5.04
Rot. Bonds4

About 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine

5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine (PubChem CID 155243138) has the molecular formula C17H11ClF2N4O2 and a molecular weight of 376.75 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine
PubChem CID155243138
Molecular FormulaC17H11ClF2N4O2
Molecular Weight376.75 g/mol
Exact Mass376.05
IUPAC Name5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine
SMILESCc1ncnc(Nc2c(F)cc(F)cc2[N+](=O)[O-])c1-c1ccccc1Cl
InChIInChI=1S/C17H11ClF2N4O2/c1-9-15(11-4-2-3-5-12(11)18)17(22-8-21-9)23-16-13(20)6-10(19)7-14(16)24(25)26/h2-8H,1H3,(H,21,22,23)
InChIKeyQQWAYULYJSXJIB-UHFFFAOYSA-N
XLogP5.04
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.75
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N2-(2-chlorobenzyl)-N4-(3-(aminomethyl)benzyl)-5-nitropyrimidine-2,4-diamine
CID 10092312
5-[4-[(3,4-Dichlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
CID 10342809
N2-(2-chlorobenzyl)-N4-(4-(aminomethyl)benzyl)-5-nitropyrimidine-2,4-diamine
CID 10408604
N2-(2-chlorobenzyl)-N4-((3-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 11741992
[5-Amino-4-(2,4-dichlorophenyl) pyrimidin-2-yl]{[(6-amino-5-nitro(2-pyridyl))amino]ethyl}amine
CID 22142459
N-[(2-chloro-4-fluoro-phenyl)methyl]-4-methyl-6-(2-methylimidazol-1-yl)-5-nitro-pyrimidin-2-amine
CID 16728889
5-(4-Chlorophenyl)-6-(4-nitrophenylethynyl)pyrimidin-4-ylamine
CID 44423516
5-(4-Chlorophenyl)-6-[(3-nitroanilino)methyl]pyrimidine-2,4-diamine
CID 427575
5-(4-Chlorophenyl)-6-(-2-(4-nitrophenyl)ethenyl)-2,4-pyrimidinediamine
CID 5474909
5-[4-[(4-Chlorophenyl)methylamino]-3-nitrophenyl]pyrimidin-2-amine
CID 11462412
5-[4-[(4-Chlorophenyl)methylamino]-3-nitrophenyl]-6-ethylpyrimidine-2,4-diamine
CID 14278799
6-Ethyl-5-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]pyrimidine-2,4-diamine
CID 14278801

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine (CID 155243138) is 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine is Cc1ncnc(Nc2c(F)cc(F)cc2[N+](=O)[O-])c1-c1ccccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine?
The InChIKey is QQWAYULYJSXJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2N4O2/c1-9-15(11-4-2-3-5-12(11)18)17(22-8-21-9)23-16-13(20)6-10(19)7-14(16)24(25)26/h2-8H,1H3,(H,21,22,23).
What are the key properties of 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine?
5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine has a molecular weight of 376.75 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 155243138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).