2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

C13H14BrN3OS — CID 66055133

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(N)nc(CSc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3OS/c1-18-7-10-6-12(15)17-13(16-10)8-19-11-4-2-9(14)3-5-11/h2-6H,7-8H2,1H3,(H2,15,16,17)
InChIKeyQFUPEDJNDKBCNM-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.26
Rot. Bonds5

About 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine

2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (PubChem CID 66055133) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
PubChem CID66055133
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
SMILESCOCc1cc(N)nc(CSc2ccc(Br)cc2)n1
InChIInChI=1S/C13H14BrN3OS/c1-18-7-10-6-12(15)17-13(16-10)8-19-11-4-2-9(14)3-5-11/h2-6H,7-8H2,1H3,(H2,15,16,17)
InChIKeyQFUPEDJNDKBCNM-UHFFFAOYSA-N
XLogP3.26
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine (CID 66055133) is 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is COCc1cc(N)nc(CSc2ccc(Br)cc2)n1.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
The InChIKey is QFUPEDJNDKBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-18-7-10-6-12(15)17-13(16-10)8-19-11-4-2-9(14)3-5-11/h2-6H,7-8H2,1H3,(H2,15,16,17).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine?
2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine has a molecular weight of 340.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 66055133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).