N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine

C22H18N4O3 — CID 23478138

IUPACN-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine
SMILESCCN(c1ccccc1)c1ncnc(Oc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O3/c1-2-25(17-11-4-3-5-12-17)21-20(26(27)28)22(24-15-23-21)29-19-14-8-10-16-9-6-7-13-18(16)19/h3-15H,2H2,1H3
InChIKeyDKPPOLZGULPZDD-UHFFFAOYSA-N
MW386.41 g/mol
LogP5.49
Rot. Bonds6

About N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine

N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine (PubChem CID 23478138) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine
PubChem CID23478138
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC NameN-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine
SMILESCCN(c1ccccc1)c1ncnc(Oc2cccc3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O3/c1-2-25(17-11-4-3-5-12-17)21-20(26(27)28)22(24-15-23-21)29-19-14-8-10-16-9-6-7-13-18(16)19/h3-15H,2H2,1H3
InChIKeyDKPPOLZGULPZDD-UHFFFAOYSA-N
XLogP5.49
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
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,N-dimethyl-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479852
4-N,6-N-diethyl-4-N-naphthalen-1-yl-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23478158
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484492
N-ethyl-6-(4-methoxyphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23477877
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
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
2-[cyanomethyl-[6-(N-ethylanilino)-5-nitropyrimidin-4-yl]amino]acetonitrile
CID 23478204
1-(6-naphthalen-1-yloxy-5-nitropyrimidin-4-yl)azepane
CID 23479857
N-(3,5-dimethylphenyl)-6-naphthalen-1-yloxy-5-nitropyrimidin-4-amine
CID 23479337
6-N-butyl-4-N-ethyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23478169

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine?
The IUPAC name of N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine (CID 23478138) is N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine.
What is the SMILES notation for N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine?
The canonical SMILES for N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine is CCN(c1ccccc1)c1ncnc(Oc2cccc3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine?
The InChIKey is DKPPOLZGULPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-2-25(17-11-4-3-5-12-17)21-20(26(27)28)22(24-15-23-21)29-19-14-8-10-16-9-6-7-13-18(16)19/h3-15H,2H2,1H3.
What are the key properties of N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine?
N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine has a molecular weight of 386.41 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-naphthalen-1-yloxy-5-nitro-N-phenylpyrimidin-4-amine is sourced from PubChem (CID 23478138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).