6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine

C18H20N6O3 — CID 22538977

IUPAC6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESCCc1ccc(Oc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N6O3/c1-2-14-4-6-15(7-5-14)27-18-16(24(25)26)17(21-12-22-18)20-8-3-10-23-11-9-19-13-23/h4-7,9,11-13H,2-3,8,10H2,1H3,(H,20,21,22)
InChIKeyGAMMYVZKUGBSDL-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.44
Rot. Bonds9

About 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine

6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 22538977) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
PubChem CID22538977
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESCCc1ccc(Oc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H20N6O3/c1-2-14-4-6-15(7-5-14)27-18-16(24(25)26)17(21-12-22-18)20-8-3-10-23-11-9-19-13-23/h4-7,9,11-13H,2-3,8,10H2,1H3,(H,20,21,22)
InChIKeyGAMMYVZKUGBSDL-UHFFFAOYSA-N
XLogP3.44
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
ethyl 3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22538227
N,N-diethyl-4-[[6-(4-ethylphenoxy)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22527910
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
N-(3-methoxypropyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22526563
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine (CID 22538977) is 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine is CCc1ccc(Oc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is GAMMYVZKUGBSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3/c1-2-14-4-6-15(7-5-14)27-18-16(24(25)26)17(21-12-22-18)20-8-3-10-23-11-9-19-13-23/h4-7,9,11-13H,2-3,8,10H2,1H3,(H,20,21,22).
What are the key properties of 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 368.40 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).