6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H17N3O3S — CID 24924615

About 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924615) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 24924615
• Molecular Formula: C15H17N3O3S
• Molecular Weight: 319.39 g/mol
• Exact Mass: 319.10
• IUPAC Name: 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
• SMILES: Cc1cc(O)cc(O)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1
• InChI: InChI=1S/C15H17N3O3S/c1-8-4-9(19)5-13(20)10(8)6-18-3-2-12-11(7-18)14(21)17-15(22)16-12/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,22)
• InChIKey: ZLRAICOZWJVARC-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 92.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.39
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924615) is 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1cc(O)cc(O)c1CN1CCc2[nH]c(=S)[nH]c(=O)c2C1.

What is the InChIKey of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

The InChIKey is ZLRAICOZWJVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-8-4-9(19)5-13(20)10(8)6-18-3-2-12-11(7-18)14(21)17-15(22)16-12/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,22).

What are the key properties of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?

6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 319.39 g/mol, XLogP of 1.71, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).