N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine

C18H14Cl2N4O3 — CID 22534200

IUPACN-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H14Cl2N4O3/c1-10-3-5-13(7-11(10)2)27-18-16(24(25)26)17(21-9-22-18)23-15-6-4-12(19)8-14(15)20/h3-9H,1-2H3,(H,21,22,23)
InChIKeyWPVIEBSWMYKBFH-UHFFFAOYSA-N
MW405.24 g/mol
LogP5.84
Rot. Bonds5

About N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine

N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22534200) has the molecular formula C18H14Cl2N4O3 and a molecular weight of 405.24 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22534200
Molecular FormulaC18H14Cl2N4O3
Molecular Weight405.24 g/mol
Exact Mass404.04
IUPAC NameN-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H14Cl2N4O3/c1-10-3-5-13(7-11(10)2)27-18-16(24(25)26)17(21-9-22-18)23-15-6-4-12(19)8-14(15)20/h3-9H,1-2H3,(H,21,22,23)
InChIKeyWPVIEBSWMYKBFH-UHFFFAOYSA-N
XLogP5.84
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.24
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
N-(5-chloro-2-methylphenyl)-6-(3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23479126
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532089
N-(2,4-dichlorophenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 22534167
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine (CID 22534200) is N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine is Cc1ccc(Oc2ncnc(Nc3ccc(Cl)cc3Cl)c2[N+](=O)[O-])cc1C.
What is the InChIKey of N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is WPVIEBSWMYKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O3/c1-10-3-5-13(7-11(10)2)27-18-16(24(25)26)17(21-9-22-18)23-15-6-4-12(19)8-14(15)20/h3-9H,1-2H3,(H,21,22,23).
What are the key properties of N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine?
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 405.24 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22534200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).