5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

C14H16BrN3OS — CID 66299571

IUPAC5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCOCc1nc(CSc2cccc(C)c2)nc(N)c1Br
InChIInChI=1S/C14H16BrN3OS/c1-9-4-3-5-10(6-9)20-8-12-17-11(7-19-2)13(15)14(16)18-12/h3-6H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyKNRKXOFPDHSNRN-UHFFFAOYSA-N
MW354.27 g/mol
LogP3.57
Rot. Bonds5

About 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 66299571) has the molecular formula C14H16BrN3OS and a molecular weight of 354.27 g/mol. Its IUPAC name is 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID66299571
Molecular FormulaC14H16BrN3OS
Molecular Weight354.27 g/mol
Exact Mass353.02
IUPAC Name5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCOCc1nc(CSc2cccc(C)c2)nc(N)c1Br
InChIInChI=1S/C14H16BrN3OS/c1-9-4-3-5-10(6-9)20-8-12-17-11(7-19-2)13(15)14(16)18-12/h3-6H,7-8H2,1-2H3,(H2,16,17,18)
InChIKeyKNRKXOFPDHSNRN-UHFFFAOYSA-N
XLogP3.57
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 53.57
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-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (CID 66299571) is 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is COCc1nc(CSc2cccc(C)c2)nc(N)c1Br.
What is the InChIKey of 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is KNRKXOFPDHSNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3OS/c1-9-4-3-5-10(6-9)20-8-12-17-11(7-19-2)13(15)14(16)18-12/h3-6H,7-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
5-bromo-6-(methoxymethyl)-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 354.27 g/mol, XLogP of 3.57, 5 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-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 66299571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).