2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C14H15IN4O4 — CID 23299745

IUPAC2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(I)c1OCC(=O)O
InChIInChI=1S/C14H15IN4O4/c1-22-10-4-7(2-8-5-18-14(17)19-13(8)16)3-9(15)12(10)23-6-11(20)21/h3-5H,2,6H2,1H3,(H,20,21)(H4,16,17,18,19)
InChIKeyGJRJBSLQELXDIL-UHFFFAOYSA-N
MW430.20 g/mol
LogP1.31
Rot. Bonds6

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

2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 23299745) has the molecular formula C14H15IN4O4 and a molecular weight of 430.20 g/mol. Its IUPAC name is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID23299745
Molecular FormulaC14H15IN4O4
Molecular Weight430.20 g/mol
Exact Mass430.01
IUPAC Name2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(I)c1OCC(=O)O
InChIInChI=1S/C14H15IN4O4/c1-22-10-4-7(2-8-5-18-14(17)19-13(8)16)3-9(15)12(10)23-6-11(20)21/h3-5H,2,6H2,1H3,(H,20,21)(H4,16,17,18,19)
InChIKeyGJRJBSLQELXDIL-UHFFFAOYSA-N
XLogP1.31
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.20
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenol
CID 71372579
5-[(3,5-dimethoxy-4-methylsulfonylphenyl)methyl]pyrimidine-2,4-diamine
CID 70611932
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
CID 58664281
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 23299745) is 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(Cc2cnc(N)nc2N)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is GJRJBSLQELXDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4O4/c1-22-10-4-7(2-8-5-18-14(17)19-13(8)16)3-9(15)12(10)23-6-11(20)21/h3-5H,2,6H2,1H3,(H,20,21)(H4,16,17,18,19).
What are the key properties of 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 430.20 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 23299745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).