N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine

C22H18N4O3 — CID 23479337

IUPACN-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc(Oc3cccc4ccccc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O3/c1-14-10-15(2)12-17(11-14)25-21-20(26(27)28)22(24-13-23-21)29-19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,1-2H3,(H,23,24,25)
InChIKeyNKLCCZSSGUILBY-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.69
Rot. Bonds5

About N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine

N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine (PubChem CID 23479337) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
PubChem CID23479337
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
SMILESCc1cc(C)cc(Nc2ncnc(Oc3cccc4ccccc34)c2[N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O3/c1-14-10-15(2)12-17(11-14)25-21-20(26(27)28)22(24-13-23-21)29-19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,1-2H3,(H,23,24,25)
InChIKeyNKLCCZSSGUILBY-UHFFFAOYSA-N
XLogP5.69
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.69
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-(3,5-dimethylphenyl)-5-nitro-6-quinolin-8-yloxypyrimidin-4-amine
CID 23479406
N-[4-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
CID 23480000
ethyl 3-[(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)amino]benzoate
CID 23480002
N-(5-bromo-2-pyridinyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479921
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218
N-(3,5-dimethylphenyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23479525
6-(2-methylquinolin-8-yl)oxy-5-nitro-N-phenylpyrimidin-4-amine
CID 23493985
N-(3-bromophenyl)-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23494053
6-(4-bromophenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 22532481
N,N-dimethyl-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479852
4-(3,5-dimethylpyrazol-1-yl)-6-naphthalen-1-yloxy-5-nitropyrimidine
CID 23480045
2-methyl-8-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)oxyquinoline
CID 23479881

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine (CID 23479337) is N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine is Cc1cc(C)cc(Nc2ncnc(Oc3cccc4ccccc34)c2[N+](=O)[O-])c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine?
The InChIKey is NKLCCZSSGUILBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-14-10-15(2)12-17(11-14)25-21-20(26(27)28)22(24-13-23-21)29-19-9-5-7-16-6-3-4-8-18(16)19/h3-13H,1-2H3,(H,23,24,25).
What are the key properties of N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine?
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine has a molecular weight of 386.41 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23479337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).