N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine

C16H20N4O3 — CID 23486847

IUPACN-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCNc1ncnc(Oc2ccc(CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-3-5-10-17-15-14(20(21)22)16(19-11-18-15)23-13-8-6-12(4-2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,17,18,19)
InChIKeyCSNXISNTCLBHKR-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.95
Rot. Bonds8

About N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine

N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 23486847) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID23486847
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC NameN-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
SMILESCCCCNc1ncnc(Oc2ccc(CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H20N4O3/c1-3-5-10-17-15-14(20(21)22)16(19-11-18-15)23-13-8-6-12(4-2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,17,18,19)
InChIKeyCSNXISNTCLBHKR-UHFFFAOYSA-N
XLogP3.95
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22538977
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563
4-(3,4-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 22539058
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
6-(4-ethylphenoxy)-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 22527625
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
4-(3,5-dimethylphenoxy)-6-(4-ethylphenoxy)-5-nitropyrimidine
CID 23479317
dimethyl 5-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486436

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine (CID 23486847) is N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine is CCCCNc1ncnc(Oc2ccc(CC)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is CSNXISNTCLBHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-5-10-17-15-14(20(21)22)16(19-11-18-15)23-13-8-6-12(4-2)7-9-13/h6-9,11H,3-5,10H2,1-2H3,(H,17,18,19).
What are the key properties of N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine?
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 316.36 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23486847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).