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

C20H22N4OS — CID 24917043

IUPAC6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(Cn2cccc2CN2CCc3[nH]c(=S)ncc3C2)cc1
InChIInChI=1S/C20H22N4OS/c1-25-18-6-4-15(5-7-18)12-24-9-2-3-17(24)14-23-10-8-19-16(13-23)11-21-20(26)22-19/h2-7,9,11H,8,10,12-14H2,1H3,(H,21,22,26)
InChIKeyIJJVZLBIXYMZFP-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.56
Rot. Bonds5

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

6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24917043) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24917043
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc(Cn2cccc2CN2CCc3[nH]c(=S)ncc3C2)cc1
InChIInChI=1S/C20H22N4OS/c1-25-18-6-4-15(5-7-18)12-24-9-2-3-17(24)14-23-10-8-19-16(13-23)11-21-20(26)22-19/h2-7,9,11H,8,10,12-14H2,1H3,(H,21,22,26)
InChIKeyIJJVZLBIXYMZFP-UHFFFAOYSA-N
XLogP3.56
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-benzylimidazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912193
6-[(2-fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24910219
6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929941
6-[(2-fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[(6-phenyl-3-pyridinyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912970
6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947211
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-[(2-aminopyrimidin-5-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913516
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(3-methyl-1-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24912802

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24917043) is 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc(Cn2cccc2CN2CCc3[nH]c(=S)ncc3C2)cc1.
What is the InChIKey of 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is IJJVZLBIXYMZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-25-18-6-4-15(5-7-18)12-24-9-2-3-17(24)14-23-10-8-19-16(13-23)11-21-20(26)22-19/h2-7,9,11H,8,10,12-14H2,1H3,(H,21,22,26).
What are the key properties of 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 366.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24917043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).