2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid

C14H12IN5O4 — CID 169398081

IUPAC2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(I)c1OCC(=O)O
InChIInChI=1S/C14H12IN5O4/c1-23-9-3-6(2-8(15)12(9)24-5-10(21)22)11-7(4-16)13(17)20-14(18)19-11/h2-3H,5H2,1H3,(H,21,22)(H4,17,18,19,20)
InChIKeyTVQBWXWYWKYXKG-UHFFFAOYSA-N
MW441.19 g/mol
LogP1.26
Rot. Bonds5

About 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 169398081) has the molecular formula C14H12IN5O4 and a molecular weight of 441.19 g/mol. Its IUPAC name is 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID169398081
Molecular FormulaC14H12IN5O4
Molecular Weight441.19 g/mol
Exact Mass440.99
IUPAC Name2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(-c2nc(N)nc(N)c2C#N)cc(I)c1OCC(=O)O
InChIInChI=1S/C14H12IN5O4/c1-23-9-3-6(2-8(15)12(9)24-5-10(21)22)11-7(4-16)13(17)20-14(18)19-11/h2-3H,5H2,1H3,(H,21,22)(H4,17,18,19,20)
InChIKeyTVQBWXWYWKYXKG-UHFFFAOYSA-N
XLogP1.26
TPSA157.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.19
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2,6-dimethoxyphenoxy]acetic acid
CID 169397522
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
2,4-diamino-6-(3-methoxy-4-phenacyloxyphenyl)pyrimidine-5-carbonitrile
CID 169397653
2,4-diamino-6-(3-fluoro-4,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169398230
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-(3-bromo-5-methoxy-4-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169397650
methyl 2-[2-bromo-4-(2,6-diamino-5-cyanopyrimidin-4-yl)-6-ethoxyphenoxy]acetate
CID 169398145
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124581288
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2-[4-(5-ethoxycarbonyl-2H-triazol-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid
CID 169401067
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745
2-[2,6-dichloro-4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenoxy]propanoic acid
CID 169397510

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid (CID 169398081) is 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(-c2nc(N)nc(N)c2C#N)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is TVQBWXWYWKYXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12IN5O4/c1-23-9-3-6(2-8(15)12(9)24-5-10(21)22)11-7(4-16)13(17)20-14(18)19-11/h2-3H,5H2,1H3,(H,21,22)(H4,17,18,19,20).
What are the key properties of 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 441.19 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 169398081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).