6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine

C17H12Cl2N4O3 — CID 22532089

IUPAC6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H12Cl2N4O3/c1-10-8-11(6-7-12(10)18)26-17-15(23(24)25)16(20-9-21-17)22-14-5-3-2-4-13(14)19/h2-9H,1H3,(H,20,21,22)
InChIKeyLCZNIJRBMOUJSZ-UHFFFAOYSA-N
MW391.21 g/mol
LogP5.54
Rot. Bonds5

About 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine

6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine (PubChem CID 22532089) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
PubChem CID22532089
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC Name6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine
SMILESCc1cc(Oc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H12Cl2N4O3/c1-10-8-11(6-7-12(10)18)26-17-15(23(24)25)16(20-9-21-17)22-14-5-3-2-4-13(14)19/h2-9H,1H3,(H,20,21,22)
InChIKeyLCZNIJRBMOUJSZ-UHFFFAOYSA-N
XLogP5.54
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.21
LogP ≤ 55.54
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

6-(4-chloro-3-methylphenoxy)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484289
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]quinolin-5-amine
CID 22537651
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
N-(2,4-dichlorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22534200
N-(2,3-dichlorophenyl)-5-nitro-6-phenoxypyrimidin-4-amine
CID 22530963
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
N-[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]-4-methyl-1,3-benzothiazol-2-amine
CID 22534365
N-(2,5-dimethoxyphenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23494897
6-(4-chloro-3,5-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)-5-nitropyrimidin-4-amine
CID 23485989
N-(3-chloro-2-methylphenyl)-6-(2-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23484110
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
6-N-(2-chlorophenyl)-4-N-(2,5-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530775

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine (CID 22532089) is 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine is Cc1cc(Oc2ncnc(Nc3ccccc3Cl)c2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine?
The InChIKey is LCZNIJRBMOUJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c1-10-8-11(6-7-12(10)18)26-17-15(23(24)25)16(20-9-21-17)22-14-5-3-2-4-13(14)19/h2-9H,1H3,(H,20,21,22).
What are the key properties of 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine?
6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine has a molecular weight of 391.21 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methylphenoxy)-N-(2-chlorophenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22532089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).