N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine

C13H14BrN3S — CID 133296537

IUPACN-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine
SMILESCC(CNc1ncccn1)Sc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3S/c1-10(9-17-13-15-7-2-8-16-13)18-12-5-3-11(14)4-6-12/h2-8,10H,9H2,1H3,(H,15,16,17)
InChIKeyDFMGLMFZUWFHMA-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.83
Rot. Bonds5

About N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine

N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine (PubChem CID 133296537) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine
PubChem CID133296537
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC NameN-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine
SMILESCC(CNc1ncccn1)Sc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3S/c1-10(9-17-13-15-7-2-8-16-13)18-12-5-3-11(14)4-6-12/h2-8,10H,9H2,1H3,(H,15,16,17)
InChIKeyDFMGLMFZUWFHMA-UHFFFAOYSA-N
XLogP3.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine (CID 133296537) is N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine is CC(CNc1ncccn1)Sc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine?
The InChIKey is DFMGLMFZUWFHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-10(9-17-13-15-7-2-8-16-13)18-12-5-3-11(14)4-6-12/h2-8,10H,9H2,1H3,(H,15,16,17).
What are the key properties of N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine?
N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine has a molecular weight of 324.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)sulfanylpropyl]pyrimidin-2-amine is sourced from PubChem (CID 133296537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).