3-pyrimidin-4-ylsulfanylheptan-4-amine

C11H19N3S — CID 64627649

IUPAC3-pyrimidin-4-ylsulfanylheptan-4-amine
SMILESCCCC(N)C(CC)Sc1ccncn1
InChIInChI=1S/C11H19N3S/c1-3-5-9(12)10(4-2)15-11-6-7-13-8-14-11/h6-10H,3-5,12H2,1-2H3
InChIKeyXBWFZLGHVUGHMQ-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.47
Rot. Bonds6

About 3-pyrimidin-4-ylsulfanylheptan-4-amine

3-pyrimidin-4-ylsulfanylheptan-4-amine (PubChem CID 64627649) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-pyrimidin-4-ylsulfanylheptan-4-amine.

Molecular Properties

Compound Name3-pyrimidin-4-ylsulfanylheptan-4-amine
PubChem CID64627649
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name3-pyrimidin-4-ylsulfanylheptan-4-amine
SMILESCCCC(N)C(CC)Sc1ccncn1
InChIInChI=1S/C11H19N3S/c1-3-5-9(12)10(4-2)15-11-6-7-13-8-14-11/h6-10H,3-5,12H2,1-2H3
InChIKeyXBWFZLGHVUGHMQ-UHFFFAOYSA-N
XLogP2.47
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-ylsulfanylheptan-4-amine?
The IUPAC name of 3-pyrimidin-4-ylsulfanylheptan-4-amine (CID 64627649) is 3-pyrimidin-4-ylsulfanylheptan-4-amine.
What is the SMILES notation for 3-pyrimidin-4-ylsulfanylheptan-4-amine?
The canonical SMILES for 3-pyrimidin-4-ylsulfanylheptan-4-amine is CCCC(N)C(CC)Sc1ccncn1.
What is the InChIKey of 3-pyrimidin-4-ylsulfanylheptan-4-amine?
The InChIKey is XBWFZLGHVUGHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-3-5-9(12)10(4-2)15-11-6-7-13-8-14-11/h6-10H,3-5,12H2,1-2H3.
What are the key properties of 3-pyrimidin-4-ylsulfanylheptan-4-amine?
3-pyrimidin-4-ylsulfanylheptan-4-amine has a molecular weight of 225.36 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-ylsulfanylheptan-4-amine is sourced from PubChem (CID 64627649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).