N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

C18H16N4O4 — CID 22533429

IUPACN-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(Oc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c1-12-3-7-15(8-4-12)26-18-16(22(23)24)17(19-11-20-18)21-13-5-9-14(25-2)10-6-13/h3-11H,1-2H3,(H,19,20,21)
InChIKeyXONAHRFMLXPTAL-UHFFFAOYSA-N
MW352.35 g/mol
LogP4.24
Rot. Bonds6

About N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22533429) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22533429
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC NameN-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Nc2ncnc(Oc3ccc(C)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16N4O4/c1-12-3-7-15(8-4-12)26-18-16(22(23)24)17(19-11-20-18)21-13-5-9-14(25-2)10-6-13/h3-11H,1-2H3,(H,19,20,21)
InChIKeyXONAHRFMLXPTAL-UHFFFAOYSA-N
XLogP4.24
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533263
N-(4-ethoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533536
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22537455
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
5-methyl-N-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23479036
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 22533429) is N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is COc1ccc(Nc2ncnc(Oc3ccc(C)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is XONAHRFMLXPTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-12-3-7-15(8-4-12)26-18-16(22(23)24)17(19-11-20-18)21-13-5-9-14(25-2)10-6-13/h3-11H,1-2H3,(H,19,20,21).
What are the key properties of N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 352.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22533429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).