N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

C17H13IN4O4 — CID 22533263

IUPACN-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13IN4O4/c1-25-13-6-8-14(9-7-13)26-17-15(22(23)24)16(19-10-20-17)21-12-4-2-11(18)3-5-12/h2-10H,1H3,(H,19,20,21)
InChIKeyRAVKVTKEHYQRQL-UHFFFAOYSA-N
MW464.22 g/mol
LogP4.53
Rot. Bonds6

About N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22533263) has the molecular formula C17H13IN4O4 and a molecular weight of 464.22 g/mol. Its IUPAC name is N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22533263
Molecular FormulaC17H13IN4O4
Molecular Weight464.22 g/mol
Exact Mass464.00
IUPAC NameN-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H13IN4O4/c1-25-13-6-8-14(9-7-13)26-17-15(22(23)24)16(19-10-20-17)21-12-4-2-11(18)3-5-12/h2-10H,1H3,(H,19,20,21)
InChIKeyRAVKVTKEHYQRQL-UHFFFAOYSA-N
XLogP4.53
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.22
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537904
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
4-N-(4-methoxyphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486954
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
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
N-[4-[[6-(4-bromophenoxy)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538149
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

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (CID 22533263) is N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is COc1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is RAVKVTKEHYQRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13IN4O4/c1-25-13-6-8-14(9-7-13)26-17-15(22(23)24)16(19-10-20-17)21-12-4-2-11(18)3-5-12/h2-10H,1H3,(H,19,20,21).
What are the key properties of N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 464.22 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22533263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).