N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine

C13H20IN3OS2 — CID 115388640

IUPACN-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCCNc1nc(C2SCCSC2C)nc(COC)c1I
InChIInChI=1S/C13H20IN3OS2/c1-4-15-12-10(14)9(7-18-3)16-13(17-12)11-8(2)19-5-6-20-11/h8,11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyGSTWVFKNOAADHK-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.57
Rot. Bonds5

About N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine

N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine (PubChem CID 115388640) has the molecular formula C13H20IN3OS2 and a molecular weight of 425.36 g/mol. Its IUPAC name is N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
PubChem CID115388640
Molecular FormulaC13H20IN3OS2
Molecular Weight425.36 g/mol
Exact Mass425.01
IUPAC NameN-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
SMILESCCNc1nc(C2SCCSC2C)nc(COC)c1I
InChIInChI=1S/C13H20IN3OS2/c1-4-15-12-10(14)9(7-18-3)16-13(17-12)11-8(2)19-5-6-20-11/h8,11H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyGSTWVFKNOAADHK-UHFFFAOYSA-N
XLogP3.57
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N,6-diethyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388607
N,5-diethyl-6-methyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388492
N-ethyl-5-iodo-6-(methoxymethyl)-2-(oxan-3-yl)pyrimidin-4-amine
CID 66302625
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66302835
5-iodo-2-(3-methyl-1,4-dithian-2-yl)-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 115388629
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 103346666
N-ethyl-5-iodo-2-(1-methoxybutyl)-6-(methoxymethyl)pyrimidin-4-amine
CID 116729761
5-bromo-N-ethyl-6-(methoxymethyl)-2-(2-methylcyclopropyl)pyrimidin-4-amine
CID 66299977
N-ethyl-5-iodo-2-(2-methoxybutan-2-yl)-6-(methoxymethyl)pyrimidin-4-amine
CID 116777004
2-(2,5-dimethylthiophen-3-yl)-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66296435
6-cyclopropyl-5-iodo-N-methyl-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388664
2-[2-(diethylamino)ethyl]-N-ethyl-5-iodo-6-(methoxymethyl)pyrimidin-4-amine
CID 66302832

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The IUPAC name of N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine (CID 115388640) is N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine.
What is the SMILES notation for N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The canonical SMILES for N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine is CCNc1nc(C2SCCSC2C)nc(COC)c1I.
What is the InChIKey of N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
The InChIKey is GSTWVFKNOAADHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3OS2/c1-4-15-12-10(14)9(7-18-3)16-13(17-12)11-8(2)19-5-6-20-11/h8,11H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine?
N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine has a molecular weight of 425.36 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 115388640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).