6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine

C13H13IN4O3 — CID 80875139

IUPAC6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Oc2cccc(I)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13IN4O3/c1-2-6-15-12-11(18(19)20)13(17-8-16-12)21-10-5-3-4-9(14)7-10/h3-5,7-8H,2,6H2,1H3,(H,15,16,17)
InChIKeyVNXZXMUWIPKICZ-UHFFFAOYSA-N
MW400.18 g/mol
LogP3.60
Rot. Bonds6

About 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine

6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 80875139) has the molecular formula C13H13IN4O3 and a molecular weight of 400.18 g/mol. Its IUPAC name is 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
PubChem CID80875139
Molecular FormulaC13H13IN4O3
Molecular Weight400.18 g/mol
Exact Mass400.00
IUPAC Name6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(Oc2cccc(I)c2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13IN4O3/c1-2-6-15-12-11(18(19)20)13(17-8-16-12)21-10-5-3-4-9(14)7-10/h3-5,7-8H,2,6H2,1H3,(H,15,16,17)
InChIKeyVNXZXMUWIPKICZ-UHFFFAOYSA-N
XLogP3.60
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
6-(4-bromophenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 23487454
5-methyl-6-(3-nitrophenoxy)-N-propylpyrimidin-4-amine
CID 80878595
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 80861313
5-nitro-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80844165
N-butyl-6-(4-ethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486847
N-ethyl-6-(3-iodophenoxy)-5-propylpyrimidin-4-amine
CID 80881870
6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 106598671
N-butyl-6-(4-chloro-3,5-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 23486815
6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725346
6-(2,2-difluoroethoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 82008983

Frequently Asked Questions

What is the IUPAC name of 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine (CID 80875139) is 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(Oc2cccc(I)c2)c1[N+](=O)[O-].
What is the InChIKey of 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is VNXZXMUWIPKICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN4O3/c1-2-6-15-12-11(18(19)20)13(17-8-16-12)21-10-5-3-4-9(14)7-10/h3-5,7-8H,2,6H2,1H3,(H,15,16,17).
What are the key properties of 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine?
6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 400.18 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-iodophenoxy)-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80875139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).