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

C15H16ClN3O2S — CID 24929101

IUPAC6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(Cl)c1O
InChIInChI=1S/C15H16ClN3O2S/c1-21-12-3-2-9(13(16)14(12)20)7-19-5-4-11-10(8-19)6-17-15(22)18-11/h2-3,6,20H,4-5,7-8H2,1H3,(H,17,18,22)
InChIKeyPWSLRAKLOCMPGN-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.07
Rot. Bonds3

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

6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929101) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929101
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(Cl)c1O
InChIInChI=1S/C15H16ClN3O2S/c1-21-12-3-2-9(13(16)14(12)20)7-19-5-4-11-10(8-19)6-17-15(22)18-11/h2-3,6,20H,4-5,7-8H2,1H3,(H,17,18,22)
InChIKeyPWSLRAKLOCMPGN-UHFFFAOYSA-N
XLogP3.07
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-4-hydroxy-3-methoxybenzylisothiourea
CID 129705243
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925140
6-[(3-Chloro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926439
6-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929059
6-[(2-Chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929143
6-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24930025
6-[(3-Hydroxy-4,5-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24930067
6-[(3,4-Dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24930088
7-[(3-Hydroxy-4-methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
CID 24930161
7-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932786
2-Amino-6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917453
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917456

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929101) is 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc(CN2CCc3[nH]c(=S)ncc3C2)c(Cl)c1O.
What is the InChIKey of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is PWSLRAKLOCMPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-21-12-3-2-9(13(16)14(12)20)7-19-5-4-11-10(8-19)6-17-15(22)18-11/h2-3,6,20H,4-5,7-8H2,1H3,(H,17,18,22).
What are the key properties of 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 337.83 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).