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

C14H15N3O2S — CID 24928282

IUPAC6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1O
InChIInChI=1S/C14H15N3O2S/c18-12-3-1-2-9(13(12)19)7-17-5-4-11-10(8-17)6-15-14(20)16-11/h1-3,6,18-19H,4-5,7-8H2,(H,15,16,20)
InChIKeyUERQZHAHJKIWFU-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.11
Rot. Bonds2

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

6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24928282) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24928282
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1O
InChIInChI=1S/C14H15N3O2S/c18-12-3-1-2-9(13(12)19)7-17-5-4-11-10(8-17)6-15-14(20)16-11/h1-3,6,18-19H,4-5,7-8H2,(H,15,16,20)
InChIKeyUERQZHAHJKIWFU-UHFFFAOYSA-N
XLogP2.11
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[(2,3-dihydroxyphenyl)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-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912802
6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24914860
6-[(3-fluoro-2-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917274
6-[(2-aminopyrimidin-5-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913516
6-[(6-phenyl-3-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912970
6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24915742
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912193
6-[(2-fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[(2-fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
6-[[2,5-dimethyl-1-(3-methyl-2-pyridinyl)pyrrol-3-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917106

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24928282) is 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Oc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1O.
What is the InChIKey of 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is UERQZHAHJKIWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-12-3-1-2-9(13(12)19)7-17-5-4-11-10(8-17)6-15-14(20)16-11/h1-3,6,18-19H,4-5,7-8H2,(H,15,16,20).
What are the key properties of 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 289.36 g/mol, XLogP of 2.11, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24928282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).