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

C15H17N3O2S — CID 24928576

IUPAC6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1cc(O)cc(O)c1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H17N3O2S/c1-9-4-11(19)5-14(20)12(9)8-18-3-2-13-10(7-18)6-16-15(21)17-13/h4-6,19-20H,2-3,7-8H2,1H3,(H,16,17,21)
InChIKeyXDXHAEAWOFGGSF-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.42
Rot. Bonds2

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

6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24928576) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24928576
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCc1cc(O)cc(O)c1CN1CCc2[nH]c(=S)ncc2C1
InChIInChI=1S/C15H17N3O2S/c1-9-4-11(19)5-14(20)12(9)8-18-3-2-13-10(7-18)6-16-15(21)17-13/h4-6,19-20H,2-3,7-8H2,1H3,(H,16,17,21)
InChIKeyXDXHAEAWOFGGSF-UHFFFAOYSA-N
XLogP2.42
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24928576) is 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Cc1cc(O)cc(O)c1CN1CCc2[nH]c(=S)ncc2C1.
What is the InChIKey of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is XDXHAEAWOFGGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-9-4-11(19)5-14(20)12(9)8-18-3-2-13-10(7-18)6-16-15(21)17-13/h4-6,19-20H,2-3,7-8H2,1H3,(H,16,17,21).
What are the key properties of 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 303.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dihydroxy-6-methylphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24928576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).