2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

C14H16IN3OS — CID 106849572

IUPAC2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCSc1ccc(-c2nc(N)c(I)c(COC)n2)cc1
InChIInChI=1S/C14H16IN3OS/c1-3-20-10-6-4-9(5-7-10)14-17-11(8-19-2)12(15)13(16)18-14/h4-7H,3,8H2,1-2H3,(H2,16,17,18)
InChIKeyBFKPPOUQKKRGCN-UHFFFAOYSA-N
MW401.27 g/mol
LogP3.59
Rot. Bonds5

About 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine

2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 106849572) has the molecular formula C14H16IN3OS and a molecular weight of 401.27 g/mol. Its IUPAC name is 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID106849572
Molecular FormulaC14H16IN3OS
Molecular Weight401.27 g/mol
Exact Mass401.01
IUPAC Name2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
SMILESCCSc1ccc(-c2nc(N)c(I)c(COC)n2)cc1
InChIInChI=1S/C14H16IN3OS/c1-3-20-10-6-4-9(5-7-10)14-17-11(8-19-2)12(15)13(16)18-14/h4-7H,3,8H2,1-2H3,(H2,16,17,18)
InChIKeyBFKPPOUQKKRGCN-UHFFFAOYSA-N
XLogP3.59
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-2-(4-ethylsulfanylphenyl)-5-methylpyrimidin-4-amine
CID 106849539
2-(3-bromo-4-methylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 105410474
5-[4-amino-5-iodo-6-(methoxymethyl)pyrimidin-2-yl]-2-methoxyphenol
CID 66297778
6-ethyl-5-iodo-2-(4-methylphenyl)pyrimidin-4-amine
CID 66298872
[2-(4-ethylsulfanylphenyl)-6-(methoxymethyl)pyrimidin-4-yl]hydrazine
CID 106849610
5-iodo-6-(methoxymethyl)-N-methyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 66296431
5-iodo-6-(methoxymethyl)-2-(3-nitrophenyl)pyrimidin-4-amine
CID 66301380
5-bromo-6-(methoxymethyl)-2-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 66298593
4-(4-ethylsulfanylphenyl)-2-(methoxymethyl)-1,3-thiazole
CID 116969974
5-iodo-6-(methoxymethyl)-2-(propylsulfanylmethyl)pyrimidin-4-amine
CID 66301171
2-(7-bromo-1,3-benzodioxol-5-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66298162
2-(2,3-dihydro-1H-inden-2-yl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66301791

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine (CID 106849572) is 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is CCSc1ccc(-c2nc(N)c(I)c(COC)n2)cc1.
What is the InChIKey of 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is BFKPPOUQKKRGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN3OS/c1-3-20-10-6-4-9(5-7-10)14-17-11(8-19-2)12(15)13(16)18-14/h4-7H,3,8H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine?
2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 401.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfanylphenyl)-5-iodo-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 106849572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).