N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

C14H16BrN3S — CID 6498218

IUPACN-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESBrc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C14H16BrN3S/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14/h1,3-6,8-9,16H,2,7,10-11H2
InChIKeyLDCZPVDYGUAWQD-UHFFFAOYSA-N
MW338.27 g/mol
LogP3.51
Rot. Bonds7

About N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine

N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (PubChem CID 6498218) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
PubChem CID6498218
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC NameN-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine
SMILESBrc1ccc(CNCCCSc2ncccn2)cc1
InChIInChI=1S/C14H16BrN3S/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14/h1,3-6,8-9,16H,2,7,10-11H2
InChIKeyLDCZPVDYGUAWQD-UHFFFAOYSA-N
XLogP3.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine (CID 6498218) is N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is Brc1ccc(CNCCCSc2ncccn2)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
The InChIKey is LDCZPVDYGUAWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c15-13-5-3-12(4-6-13)11-16-7-2-10-19-14-17-8-1-9-18-14/h1,3-6,8-9,16H,2,7,10-11H2.
What are the key properties of N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine?
N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine has a molecular weight of 338.27 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine is sourced from PubChem (CID 6498218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).