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

C15H16ClN3OS — CID 24929143

IUPAC6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1Cl
InChIInChI=1S/C15H16ClN3OS/c1-20-13-4-2-3-10(14(13)16)8-19-6-5-12-11(9-19)7-17-15(21)18-12/h2-4,7H,5-6,8-9H2,1H3,(H,17,18,21)
InChIKeyNYHAQPXBZBTIOZ-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.36
Rot. Bonds3

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

6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929143) has the molecular formula C15H16ClN3OS and a molecular weight of 321.83 g/mol. Its IUPAC name is 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929143
Molecular FormulaC15H16ClN3OS
Molecular Weight321.83 g/mol
Exact Mass321.07
IUPAC Name6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1Cl
InChIInChI=1S/C15H16ClN3OS/c1-20-13-4-2-3-10(14(13)16)8-19-6-5-12-11(9-19)7-17-15(21)18-12/h2-4,7H,5-6,8-9H2,1H3,(H,17,18,21)
InChIKeyNYHAQPXBZBTIOZ-UHFFFAOYSA-N
XLogP3.36
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-Fluoro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929437
6-[(2-Fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
6-(4-chloro-3-methoxyphenyl)-5-fluoro-1H-pyrimidine-2-thione
CID 113844572
6-[(2-Chloro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925182
6-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929059
6-[(2-Chloro-3-hydroxy-4-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929101
6-[(2-Chloro-3-hydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929122
7-[(3-Methoxyphenyl)methyl]-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-2-thione
CID 24930182
6-(4-chloro-3-methoxyphenyl)-1H-pyrazine-2-thione
CID 106518988
6-(4-chloro-3-methoxyphenyl)-1H-pyrimidine-2-thione
CID 106518990
6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidin-2-one
CID 106518997
6-(4-chloro-3-methoxyphenyl)-5-methyl-1H-pyrimidine-2-thione
CID 106519008

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929143) is 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1cccc(CN2CCc3[nH]c(=S)ncc3C2)c1Cl.
What is the InChIKey of 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is NYHAQPXBZBTIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS/c1-20-13-4-2-3-10(14(13)16)8-19-6-5-12-11(9-19)7-17-15(21)18-12/h2-4,7H,5-6,8-9H2,1H3,(H,17,18,21).
What are the key properties of 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 321.83 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).