6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

C13H12Br2N4S — CID 24915742

IUPAC6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CCN(Cc1c(Br)cncc1Br)C2
InChIInChI=1S/C13H12Br2N4S/c14-10-4-16-5-11(15)9(10)7-19-2-1-12-8(6-19)3-17-13(20)18-12/h3-5H,1-2,6-7H2,(H,17,18,20)
InChIKeyDLDUMFYEAIDMCD-UHFFFAOYSA-N
MW416.14 g/mol
LogP3.62
Rot. Bonds2

About 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione

6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24915742) has the molecular formula C13H12Br2N4S and a molecular weight of 416.14 g/mol. Its IUPAC name is 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24915742
Molecular FormulaC13H12Br2N4S
Molecular Weight416.14 g/mol
Exact Mass413.91
IUPAC Name6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESS=c1ncc2c([nH]1)CCN(Cc1c(Br)cncc1Br)C2
InChIInChI=1S/C13H12Br2N4S/c14-10-4-16-5-11(15)9(10)7-19-2-1-12-8(6-19)3-17-13(20)18-12/h3-5H,1-2,6-7H2,(H,17,18,20)
InChIKeyDLDUMFYEAIDMCD-UHFFFAOYSA-N
XLogP3.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.14
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-aminopyrimidin-5-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913516
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909547
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(2-fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912193
6-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913621
6-[(3-fluoro-2-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917274
6-[[2-(4-chlorophenyl)-1H-indol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909337
6-[(6-phenyl-3-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912970
6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929941

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24915742) is 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is S=c1ncc2c([nH]1)CCN(Cc1c(Br)cncc1Br)C2.
What is the InChIKey of 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is DLDUMFYEAIDMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N4S/c14-10-4-16-5-11(15)9(10)7-19-2-1-12-8(6-19)3-17-13(20)18-12/h3-5H,1-2,6-7H2,(H,17,18,20).
What are the key properties of 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 416.14 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24915742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).