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

C17H18N6O4 — CID 22538985

IUPACN-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N6O4/c1-26-13-3-5-14(6-4-13)27-17-15(23(24)25)16(20-11-21-17)19-7-2-9-22-10-8-18-12-22/h3-6,8,10-12H,2,7,9H2,1H3,(H,19,20,21)
InChIKeyVKJUXHPKEHJFJG-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.88
Rot. Bonds9

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

N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22538985) has the molecular formula C17H18N6O4 and a molecular weight of 370.37 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22538985
Molecular FormulaC17H18N6O4
Molecular Weight370.37 g/mol
Exact Mass370.14
IUPAC NameN-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18N6O4/c1-26-13-3-5-14(6-4-13)27-17-15(23(24)25)16(20-11-21-17)19-7-2-9-22-10-8-18-12-22/h3-6,8,10-12H,2,7,9H2,1H3,(H,19,20,21)
InChIKeyVKJUXHPKEHJFJG-UHFFFAOYSA-N
XLogP2.88
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-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
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-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N-[2-(cyclohexen-1-yl)ethyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22526004
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483309

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (CID 22538985) is N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is COc1ccc(Oc2ncnc(NCCCn3ccnc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is VKJUXHPKEHJFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O4/c1-26-13-3-5-14(6-4-13)27-17-15(23(24)25)16(20-11-21-17)19-7-2-9-22-10-8-18-12-22/h3-6,8,10-12H,2,7,9H2,1H3,(H,19,20,21).
What are the key properties of N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 370.37 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22538985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).