5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine

C13H14BrN3OS — CID 66296225

IUPAC5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2ccc(SC)cc2)nc(N)c1Br
InChIInChI=1S/C13H14BrN3OS/c1-18-7-10-11(14)12(15)17-13(16-10)8-3-5-9(19-2)6-4-8/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyQYPLKOIPPXVJEU-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.36
Rot. Bonds4

About 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine

5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine (PubChem CID 66296225) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
PubChem CID66296225
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
SMILESCOCc1nc(-c2ccc(SC)cc2)nc(N)c1Br
InChIInChI=1S/C13H14BrN3OS/c1-18-7-10-11(14)12(15)17-13(16-10)8-3-5-9(19-2)6-4-8/h3-6H,7H2,1-2H3,(H2,15,16,17)
InChIKeyQYPLKOIPPXVJEU-UHFFFAOYSA-N
XLogP3.36
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine (CID 66296225) is 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine is COCc1nc(-c2ccc(SC)cc2)nc(N)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
The InChIKey is QYPLKOIPPXVJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-18-7-10-11(14)12(15)17-13(16-10)8-3-5-9(19-2)6-4-8/h3-6H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine?
5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine has a molecular weight of 340.25 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(methoxymethyl)-2-(4-methylsulfanylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 66296225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).