2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

C17H13BrN4OS — CID 171526810

IUPAC2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccc(Br)nc3)nc2)nc2c1CSCC2
InChIInChI=1S/C17H13BrN4OS/c18-15-4-2-10(7-20-15)13-3-1-11(8-19-13)16-21-14-5-6-24-9-12(14)17(23)22-16/h1-4,7-8H,5-6,9H2,(H,21,22,23)
InChIKeyLMWVOOCYWJODJG-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.45
Rot. Bonds2

About 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (PubChem CID 171526810) has the molecular formula C17H13BrN4OS and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
PubChem CID171526810
Molecular FormulaC17H13BrN4OS
Molecular Weight401.29 g/mol
Exact Mass400.00
IUPAC Name2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(-c3ccc(Br)nc3)nc2)nc2c1CSCC2
InChIInChI=1S/C17H13BrN4OS/c18-15-4-2-10(7-20-15)13-3-1-11(8-19-13)16-21-14-5-6-24-9-12(14)17(23)22-16/h1-4,7-8H,5-6,9H2,(H,21,22,23)
InChIKeyLMWVOOCYWJODJG-UHFFFAOYSA-N
XLogP3.45
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

[6-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]-3-pyridinyl]boronic acid
CID 171526748
2-(4-bromo-3-methoxyphenyl)-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526753
[2,6-difluoro-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526825
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526650
[3-hydroxy-4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]phenyl]boronic acid
CID 171526641
2-[4-[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 171526726
[3-cyano-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526729
[3-methoxy-4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-2-yl)phenyl]boronic acid
CID 171526660
2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136924208
2-(5-bromo-3-pyridinyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941073
2-(1-propylpyrazol-4-yl)-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136677188
2-[4-(trifluoromethyl)phenyl]-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945434

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one (CID 171526810) is 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(-c3ccc(Br)nc3)nc2)nc2c1CSCC2.
What is the InChIKey of 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
The InChIKey is LMWVOOCYWJODJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4OS/c18-15-4-2-10(7-20-15)13-3-1-11(8-19-13)16-21-14-5-6-24-9-12(14)17(23)22-16/h1-4,7-8H,5-6,9H2,(H,21,22,23).
What are the key properties of 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one?
2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one has a molecular weight of 401.29 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6-bromo-3-pyridinyl)-3-pyridinyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171526810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).