2-pyrimidin-4-ylsulfanylcycloheptan-1-amine

C11H17N3S — CID 64626439

IUPAC2-pyrimidin-4-ylsulfanylcycloheptan-1-amine
SMILESNC1CCCCCC1Sc1ccncn1
InChIInChI=1S/C11H17N3S/c12-9-4-2-1-3-5-10(9)15-11-6-7-13-8-14-11/h6-10H,1-5,12H2
InChIKeyCXNXEPPCAIDXQV-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.23
Rot. Bonds2

About 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine

2-pyrimidin-4-ylsulfanylcycloheptan-1-amine (PubChem CID 64626439) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine.

Molecular Properties

Compound Name2-pyrimidin-4-ylsulfanylcycloheptan-1-amine
PubChem CID64626439
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-pyrimidin-4-ylsulfanylcycloheptan-1-amine
SMILESNC1CCCCCC1Sc1ccncn1
InChIInChI=1S/C11H17N3S/c12-9-4-2-1-3-5-10(9)15-11-6-7-13-8-14-11/h6-10H,1-5,12H2
InChIKeyCXNXEPPCAIDXQV-UHFFFAOYSA-N
XLogP2.23
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine?
The IUPAC name of 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine (CID 64626439) is 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine.
What is the SMILES notation for 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine?
The canonical SMILES for 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine is NC1CCCCCC1Sc1ccncn1.
What is the InChIKey of 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine?
The InChIKey is CXNXEPPCAIDXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c12-9-4-2-1-3-5-10(9)15-11-6-7-13-8-14-11/h6-10H,1-5,12H2.
What are the key properties of 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine?
2-pyrimidin-4-ylsulfanylcycloheptan-1-amine has a molecular weight of 223.34 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrimidin-4-ylsulfanylcycloheptan-1-amine is sourced from PubChem (CID 64626439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).