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

C14H15N3O2S — CID 24928597

IUPAC6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(O)c1
InChIInChI=1S/C14H15N3O2S/c18-11-2-1-9(13(19)5-11)7-17-4-3-12-10(8-17)6-15-14(20)16-12/h1-2,5-6,18-19H,3-4,7-8H2,(H,15,16,20)
InChIKeyQVYUPYIUQDEUSF-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.11
Rot. Bonds2

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

6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24928597) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24928597
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(O)c1
InChIInChI=1S/C14H15N3O2S/c18-11-2-1-9(13(19)5-11)7-17-4-3-12-10(8-17)6-15-14(20)16-12/h1-2,5-6,18-19H,3-4,7-8H2,(H,15,16,20)
InChIKeyQVYUPYIUQDEUSF-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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24928597) is 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is Oc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(O)c1.
What is the InChIKey of 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is QVYUPYIUQDEUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c18-11-2-1-9(13(19)5-11)7-17-4-3-12-10(8-17)6-15-14(20)16-12/h1-2,5-6,18-19H,3-4,7-8H2,(H,15,16,20).
What are the key properties of 6-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2,4-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-[(2,4-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24928597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).