4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol

C15H18N4S — CID 123669211

IUPAC4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol
SMILESNc1ncc(C2CCC(S)CC2)cc1-c1ncccn1
InChIInChI=1S/C15H18N4S/c16-14-13(15-17-6-1-7-18-15)8-11(9-19-14)10-2-4-12(20)5-3-10/h1,6-10,12,20H,2-5H2,(H2,16,19)
InChIKeyJOYRBYOKQBKPRK-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.08
Rot. Bonds2

About 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol

4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol (PubChem CID 123669211) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol.

Molecular Properties

Compound Name4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol
PubChem CID123669211
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Name4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol
SMILESNc1ncc(C2CCC(S)CC2)cc1-c1ncccn1
InChIInChI=1S/C15H18N4S/c16-14-13(15-17-6-1-7-18-15)8-11(9-19-14)10-2-4-12(20)5-3-10/h1,6-10,12,20H,2-5H2,(H2,16,19)
InChIKeyJOYRBYOKQBKPRK-UHFFFAOYSA-N
XLogP3.08
TPSA64.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol?
The IUPAC name of 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol (CID 123669211) is 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol.
What is the SMILES notation for 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol?
The canonical SMILES for 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol is Nc1ncc(C2CCC(S)CC2)cc1-c1ncccn1.
What is the InChIKey of 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol?
The InChIKey is JOYRBYOKQBKPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c16-14-13(15-17-6-1-7-18-15)8-11(9-19-14)10-2-4-12(20)5-3-10/h1,6-10,12,20H,2-5H2,(H2,16,19).
What are the key properties of 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol?
4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol has a molecular weight of 286.40 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-5-pyrimidin-2-yl-3-pyridinyl)cyclohexane-1-thiol is sourced from PubChem (CID 123669211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).