2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C16H20N4OS2 — CID 137271811

IUPAC2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCC3CSCCS3)nc2)n1
InChIInChI=1S/C16H20N4OS2/c1-2-12-7-15(21)20-16(19-12)11-3-4-14(17-8-11)18-9-13-10-22-5-6-23-13/h3-4,7-8,13H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyUOTMYRKKNMFOSC-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.65
Rot. Bonds5

About 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 137271811) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID137271811
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCC3CSCCS3)nc2)n1
InChIInChI=1S/C16H20N4OS2/c1-2-12-7-15(21)20-16(19-12)11-3-4-14(17-8-11)18-9-13-10-22-5-6-23-13/h3-4,7-8,13H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20,21)
InChIKeyUOTMYRKKNMFOSC-UHFFFAOYSA-N
XLogP2.65
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 137271811) is 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(NCC3CSCCS3)nc2)n1.
What is the InChIKey of 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is UOTMYRKKNMFOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-2-12-7-15(21)20-16(19-12)11-3-4-14(17-8-11)18-9-13-10-22-5-6-23-13/h3-4,7-8,13H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 348.50 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,4-dithian-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137271811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).