5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

C14H15BrFN3OS — CID 66298803

IUPAC5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(CSc2cccc(F)c2)nc(COC)c1Br
InChIInChI=1S/C14H15BrFN3OS/c1-17-14-13(15)11(7-20-2)18-12(19-14)8-21-10-5-3-4-9(16)6-10/h3-6H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyTZHXOQZDUBDTIO-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.86
Rot. Bonds6

About 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine

5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine (PubChem CID 66298803) has the molecular formula C14H15BrFN3OS and a molecular weight of 372.26 g/mol. Its IUPAC name is 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
PubChem CID66298803
Molecular FormulaC14H15BrFN3OS
Molecular Weight372.26 g/mol
Exact Mass371.01
IUPAC Name5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
SMILESCNc1nc(CSc2cccc(F)c2)nc(COC)c1Br
InChIInChI=1S/C14H15BrFN3OS/c1-17-14-13(15)11(7-20-2)18-12(19-14)8-21-10-5-3-4-9(16)6-10/h3-6H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyTZHXOQZDUBDTIO-UHFFFAOYSA-N
XLogP3.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine (CID 66298803) is 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine is CNc1nc(CSc2cccc(F)c2)nc(COC)c1Br.
What is the InChIKey of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
The InChIKey is TZHXOQZDUBDTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFN3OS/c1-17-14-13(15)11(7-20-2)18-12(19-14)8-21-10-5-3-4-9(16)6-10/h3-6H,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine?
5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine has a molecular weight of 372.26 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 66298803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).