6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine

C13H17N3S — CID 114096504

IUPAC6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine
SMILESCSc1cc(NC2C3C4CCC(C4)C23)ncn1
InChIInChI=1S/C13H17N3S/c1-17-10-5-9(14-6-15-10)16-13-11-7-2-3-8(4-7)12(11)13/h5-8,11-13H,2-4H2,1H3,(H,14,15,16)
InChIKeyKKMOWGICFHKUOE-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.65
Rot. Bonds3

About 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine

6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine (PubChem CID 114096504) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine
PubChem CID114096504
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine
SMILESCSc1cc(NC2C3C4CCC(C4)C23)ncn1
InChIInChI=1S/C13H17N3S/c1-17-10-5-9(14-6-15-10)16-13-11-7-2-3-8(4-7)12(11)13/h5-8,11-13H,2-4H2,1H3,(H,14,15,16)
InChIKeyKKMOWGICFHKUOE-UHFFFAOYSA-N
XLogP2.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine?
The IUPAC name of 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine (CID 114096504) is 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine.
What is the SMILES notation for 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine?
The canonical SMILES for 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine is CSc1cc(NC2C3C4CCC(C4)C23)ncn1.
What is the InChIKey of 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine?
The InChIKey is KKMOWGICFHKUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-17-10-5-9(14-6-15-10)16-13-11-7-2-3-8(4-7)12(11)13/h5-8,11-13H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine?
6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine has a molecular weight of 247.37 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-(3-tricyclo[3.2.1.02,4]octanyl)pyrimidin-4-amine is sourced from PubChem (CID 114096504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).