2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine

C13H20IN3OS2 — CID 103346666

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CSC(C)C(C)S2)nc(COC)c1I
InChIInChI=1S/C13H20IN3OS2/c1-7-8(2)20-10(6-19-7)12-16-9(5-18-4)11(14)13(15-3)17-12/h7-8,10H,5-6H2,1-4H3,(H,15,16,17)
InChIKeyJKJMUMWIQWKWGT-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.57
Rot. Bonds4

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine

2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine (PubChem CID 103346666) has the molecular formula C13H20IN3OS2 and a molecular weight of 425.36 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
PubChem CID103346666
Molecular FormulaC13H20IN3OS2
Molecular Weight425.36 g/mol
Exact Mass425.01
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(C2CSC(C)C(C)S2)nc(COC)c1I
InChIInChI=1S/C13H20IN3OS2/c1-7-8(2)20-10(6-19-7)12-16-9(5-18-4)11(14)13(15-3)17-12/h7-8,10H,5-6H2,1-4H3,(H,15,16,17)
InChIKeyJKJMUMWIQWKWGT-UHFFFAOYSA-N
XLogP3.57
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
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'}

Analyze 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine with MolForge

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Related Compounds

6-cyclopropyl-2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 103346677
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-iodo-N-propylpyrimidin-4-amine
CID 103346655
5-bromo-2-(5,6-dimethyl-1,4-dithian-2-yl)-N,6-dimethylpyrimidin-4-amine
CID 103346631
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
CID 103346619
N-ethyl-5-iodo-6-(methoxymethyl)-2-(3-methyl-1,4-dithian-2-yl)pyrimidin-4-amine
CID 115388640
2-(5,6-dimethyl-1,4-dithian-2-yl)-N-ethyl-5-iodo-6-propan-2-ylpyrimidin-4-amine
CID 103346661
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-ethyl-5-methyl-N-propylpyrimidin-4-amine
CID 103346626
2-tert-butyl-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66301388
4-chloro-5-iodo-6-(methoxymethyl)-2-(thiolan-2-yl)pyrimidine
CID 80622750
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-N-propylpyrimidin-4-amine
CID 103346672
5-iodo-6-(methoxymethyl)-2-(3-methoxypropyl)-N-methylpyrimidin-4-amine
CID 66301389
5-iodo-6-(methoxymethyl)-N-methyl-2-pyrimidin-4-ylpyrimidin-4-amine
CID 66302829

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine (CID 103346666) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine is CNc1nc(C2CSC(C)C(C)S2)nc(COC)c1I.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The InChIKey is JKJMUMWIQWKWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN3OS2/c1-7-8(2)20-10(6-19-7)12-16-9(5-18-4)11(14)13(15-3)17-12/h7-8,10H,5-6H2,1-4H3,(H,15,16,17).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine has a molecular weight of 425.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-5-iodo-6-(methoxymethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 103346666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).