5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine

C14H17IN4O3 — CID 87725645

IUPAC5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(OOc2cnc(N)nc2N)cc1I
InChIInChI=1S/C14H17IN4O3/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-22-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
InChIKeyWUMVSTCJDNPXLA-UHFFFAOYSA-N
MW416.22 g/mol
LogP2.75
Rot. Bonds5

About 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine

5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine (PubChem CID 87725645) has the molecular formula C14H17IN4O3 and a molecular weight of 416.22 g/mol. Its IUPAC name is 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine
PubChem CID87725645
Molecular FormulaC14H17IN4O3
Molecular Weight416.22 g/mol
Exact Mass416.03
IUPAC Name5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine
SMILESCOc1cc(C(C)C)c(OOc2cnc(N)nc2N)cc1I
InChIInChI=1S/C14H17IN4O3/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-22-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19)
InChIKeyWUMVSTCJDNPXLA-UHFFFAOYSA-N
XLogP2.75
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-aminoethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
CID 126513190
amino-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]methanol
CID 163788911
5-(4-methoxy-5-nitroso-2-propan-2-ylphenoxy)pyrimidine-2,4-diamine
CID 88966587
N-[5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-4-propan-2-ylphenyl]thiohydroxylamine
CID 59598712
5-[4-(cyclobutylmethoxy)-5-iodo-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
CID 177381278
5-[5-[(dimethylamino)methyl]-4-methoxy-2-propan-2-ylphenoxy]pyrimidine-2,4-diamine
CID 155471079
5-(2-ethynyl-5-iodo-4-methoxyphenoxy)pyrimidine-2,4-diamine
CID 87596990
5-(2,4-diaminopyrimidin-5-yl)oxy-2-methoxy-N-methyl-4-propan-2-ylbenzamide
CID 57329522
N-[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]-2-methoxyacetamide
CID 58826050
5-(4-methoxy-5-methyl-2-propan-2-ylphenyl)sulfanylpyrimidine-2,4-diamine
CID 130435917
5-(2,4-diaminopyrimidin-5-yl)oxy-2-iodo-4-propan-2-ylbenzenesulfonamide
CID 129106128
methyl 4-[[4-amino-5-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)pyrimidin-2-yl]amino]-4-oxobutanoate
CID 68510970

Frequently Asked Questions

What is the IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine?
The IUPAC name of 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine (CID 87725645) is 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine is COc1cc(C(C)C)c(OOc2cnc(N)nc2N)cc1I.
What is the InChIKey of 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine?
The InChIKey is WUMVSTCJDNPXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN4O3/c1-7(2)8-4-11(20-3)9(15)5-10(8)21-22-12-6-18-14(17)19-13(12)16/h4-7H,1-3H3,(H4,16,17,18,19).
What are the key properties of 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine?
5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine has a molecular weight of 416.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine is sourced from PubChem (CID 87725645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).