2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine

C16H20BrN3S — CID 66144887

IUPAC2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine
SMILESCc1nc(CSc2ccccc2Br)nc(C)c1C(C)CN
InChIInChI=1S/C16H20BrN3S/c1-10(8-18)16-11(2)19-15(20-12(16)3)9-21-14-7-5-4-6-13(14)17/h4-7,10H,8-9,18H2,1-3H3
InChIKeyLRSGGAZWQDNUGH-UHFFFAOYSA-N
MW366.33 g/mol
LogP4.21
Rot. Bonds5

About 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine

2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine (PubChem CID 66144887) has the molecular formula C16H20BrN3S and a molecular weight of 366.33 g/mol. Its IUPAC name is 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine.

Molecular Properties

Compound Name2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine
PubChem CID66144887
Molecular FormulaC16H20BrN3S
Molecular Weight366.33 g/mol
Exact Mass365.06
IUPAC Name2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine
SMILESCc1nc(CSc2ccccc2Br)nc(C)c1C(C)CN
InChIInChI=1S/C16H20BrN3S/c1-10(8-18)16-11(2)19-15(20-12(16)3)9-21-14-7-5-4-6-13(14)17/h4-7,10H,8-9,18H2,1-3H3
InChIKeyLRSGGAZWQDNUGH-UHFFFAOYSA-N
XLogP4.21
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine?
The IUPAC name of 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine (CID 66144887) is 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine.
What is the SMILES notation for 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine?
The canonical SMILES for 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine is Cc1nc(CSc2ccccc2Br)nc(C)c1C(C)CN.
What is the InChIKey of 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine?
The InChIKey is LRSGGAZWQDNUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3S/c1-10(8-18)16-11(2)19-15(20-12(16)3)9-21-14-7-5-4-6-13(14)17/h4-7,10H,8-9,18H2,1-3H3.
What are the key properties of 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine?
2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine has a molecular weight of 366.33 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-bromophenyl)sulfanylmethyl]-4,6-dimethylpyrimidin-5-yl]propan-1-amine is sourced from PubChem (CID 66144887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).