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

C16H19N3O3S — CID 24930067

IUPAC6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(O)c1OC
InChIInChI=1S/C16H19N3O3S/c1-21-14-6-10(5-13(20)15(14)22-2)8-19-4-3-12-11(9-19)7-17-16(23)18-12/h5-7,20H,3-4,8-9H2,1-2H3,(H,17,18,23)
InChIKeyWFDUOOXYWZZBDL-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.42
Rot. Bonds4

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

6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24930067) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24930067
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(O)c1OC
InChIInChI=1S/C16H19N3O3S/c1-21-14-6-10(5-13(20)15(14)22-2)8-19-4-3-12-11(9-19)7-17-16(23)18-12/h5-7,20H,3-4,8-9H2,1-2H3,(H,17,18,23)
InChIKeyWFDUOOXYWZZBDL-UHFFFAOYSA-N
XLogP2.42
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxy-4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-2-thione
CID 25111255
2,6-dimethoxy-4-[[(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)amino]methylidene]cyclohexa-2,5-dien-1-one
CID 135659329
10-[(3,4,5-Trimethoxyphenyl)methylamino]-2,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),7,9-pentaen-11-ol
CID 136016343
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-phenyl-1H-imidazole-2-thione
CID 2448920
6-(6-hydroxy-2,3,4-trimethoxyphenyl)-5-(4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 135950386
6-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-5-methanimidoyl-3-(methyliminomethyl)-1H-pyridine-2-thione
CID 142055272
4-(3,4,5-Trimethoxyphenyl)-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
CID 3931664
4-(3,4,5-Trimethoxyphenyl)-3,5,6,7,8,9-hexahydropyrimido[4,5-b]azepine-2-thione
CID 3981890
1-Benzyl-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiourea
CID 3983204
6-Amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-2-sulfanylpyrimidine-5-carbonitrile
CID 4988168
Dimethyl-[3-[(3,4,5-trimethoxyphenyl)methylcarbamothioylamino]propyl]azanium
CID 9284108
1-[3-(Dimethylamino)propyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284109

Frequently Asked Questions

What is the IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24930067) is 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(O)c1OC.
What is the InChIKey of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is WFDUOOXYWZZBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-21-14-6-10(5-13(20)15(14)22-2)8-19-4-3-12-11(9-19)7-17-16(23)18-12/h5-7,20H,3-4,8-9H2,1-2H3,(H,17,18,23).
What are the key properties of 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 333.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24930067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).