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

C17H21N3O3S — CID 24929941

IUPAC6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O3S/c1-21-14-6-11(7-15(22-2)16(14)23-3)9-20-5-4-13-12(10-20)8-18-17(24)19-13/h6-8H,4-5,9-10H2,1-3H3,(H,18,19,24)
InChIKeyTWJZXHLGVAZVNS-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.72
Rot. Bonds5

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

6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24929941) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24929941
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(OC)c1OC
InChIInChI=1S/C17H21N3O3S/c1-21-14-6-11(7-15(22-2)16(14)23-3)9-20-5-4-13-12(10-20)8-18-17(24)19-13/h6-8H,4-5,9-10H2,1-3H3,(H,18,19,24)
InChIKeyTWJZXHLGVAZVNS-UHFFFAOYSA-N
XLogP2.72
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[(2-aminopyrimidin-5-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913516
6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929794
6-[(2-fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917043
6-[(6-phenyl-3-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912970
2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960687
6-[(3,5-dibromo-4-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24915742
6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24910219
2-(4-methylpiperazin-1-yl)-6-[(3,4,5-trimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;dihydrochloride
CID 146059840
6-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913621

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24929941) is 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1cc(CN2CCc3[nH]c(=S)ncc3C2)cc(OC)c1OC.
What is the InChIKey of 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is TWJZXHLGVAZVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-21-14-6-11(7-15(22-2)16(14)23-3)9-20-5-4-13-12(10-20)8-18-17(24)19-13/h6-8H,4-5,9-10H2,1-3H3,(H,18,19,24).
What are the key properties of 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 347.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24929941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).