5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

C17H19N5OS — CID 53341485

IUPAC5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCCc1ncnc(N2CCS(=O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H19N5OS/c1-2-15-14(5-3-13-4-6-16(18)19-11-13)17(21-12-20-15)22-7-9-24(23)10-8-22/h4,6,11-12H,2,7-10H2,1H3,(H2,18,19)
InChIKeyYLUPSIMVGGVLQE-UHFFFAOYSA-N
MW341.44 g/mol
LogP0.98
Rot. Bonds2

About 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine

5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (PubChem CID 53341485) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
PubChem CID53341485
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine
SMILESCCc1ncnc(N2CCS(=O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C17H19N5OS/c1-2-15-14(5-3-13-4-6-16(18)19-11-13)17(21-12-20-15)22-7-9-24(23)10-8-22/h4,6,11-12H,2,7-10H2,1H3,(H2,18,19)
InChIKeyYLUPSIMVGGVLQE-UHFFFAOYSA-N
XLogP0.98
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The IUPAC name of 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine (CID 53341485) is 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine.
What is the SMILES notation for 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The canonical SMILES for 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is CCc1ncnc(N2CCS(=O)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
The InChIKey is YLUPSIMVGGVLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-2-15-14(5-3-13-4-6-16(18)19-11-13)17(21-12-20-15)22-7-9-24(23)10-8-22/h4,6,11-12H,2,7-10H2,1H3,(H2,18,19).
What are the key properties of 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine?
5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine has a molecular weight of 341.44 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-ethyl-6-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 53341485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).