N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine

C21H16N4O3 — CID 23482147

IUPACN-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H16N4O3/c26-25(27)19-20(22-13-15-6-2-1-3-7-15)23-14-24-21(19)28-18-11-10-16-8-4-5-9-17(16)12-18/h1-12,14H,13H2,(H,22,23,24)
InChIKeyIWILGGNKKVNXMW-UHFFFAOYSA-N
MW372.38 g/mol
LogP4.94
Rot. Bonds6

About N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine

N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine (PubChem CID 23482147) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
PubChem CID23482147
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ncnc1Oc1ccc2ccccc2c1
InChIInChI=1S/C21H16N4O3/c26-25(27)19-20(22-13-15-6-2-1-3-7-15)23-14-24-21(19)28-18-11-10-16-8-4-5-9-17(16)12-18/h1-12,14H,13H2,(H,22,23,24)
InChIKeyIWILGGNKKVNXMW-UHFFFAOYSA-N
XLogP4.94
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 54.94
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-benzyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23488208
N'-(6-naphthalen-2-yloxy-5-nitropyrimidin-4-yl)-2,2-diphenylacetohydrazide
CID 23482279
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
4-(4-methylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23482286
N-[(4-chlorophenyl)methyl]-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22534922
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
6-(4-bromophenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481425
N-(5-chloro-2-pyridinyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482219
N-(2,3-dimethylphenyl)-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine
CID 23482188
N'-(6-naphthalen-2-yloxy-5-nitropyrimidin-4-yl)naphthalene-1-carbohydrazide
CID 23482270
4-(3,5-dimethylphenoxy)-6-naphthalen-2-yloxy-5-nitropyrimidine
CID 23479109
N-benzyl-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 23488246

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine (CID 23482147) is N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(NCc2ccccc2)ncnc1Oc1ccc2ccccc2c1.
What is the InChIKey of N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
The InChIKey is IWILGGNKKVNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-25(27)19-20(22-13-15-6-2-1-3-7-15)23-14-24-21(19)28-18-11-10-16-8-4-5-9-17(16)12-18/h1-12,14H,13H2,(H,22,23,24).
What are the key properties of N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine?
N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine has a molecular weight of 372.38 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-naphthalen-2-yloxy-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23482147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).