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

C18H17ClN4OS — CID 24910219

IUPAC6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc2nc(Cl)c(CN3CCc4[nH]c(=S)ncc4C3)cc2c1
InChIInChI=1S/C18H17ClN4OS/c1-24-14-2-3-15-11(7-14)6-12(17(19)21-15)9-23-5-4-16-13(10-23)8-20-18(25)22-16/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,22,25)
InChIKeyGLIDAXDVYQRSTB-UHFFFAOYSA-N
MW372.88 g/mol
LogP3.91
Rot. Bonds3

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

6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (PubChem CID 24910219) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
PubChem CID24910219
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
SMILESCOc1ccc2nc(Cl)c(CN3CCc4[nH]c(=S)ncc4C3)cc2c1
InChIInChI=1S/C18H17ClN4OS/c1-24-14-2-3-15-11(7-14)6-12(17(19)21-15)9-23-5-4-16-13(10-23)8-20-18(25)22-16/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,22,25)
InChIKeyGLIDAXDVYQRSTB-UHFFFAOYSA-N
XLogP3.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[(2-fluoro-5-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929521
4-[6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910224
6-[[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24917043
6-[(2,3-dichlorophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928219
6-[(3,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929941
6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929794
6-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24914860
6-[(2,3-dihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24928282
6-[(2-fluoro-6-methoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929584
6-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24913621
6-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24909547
6-propyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 53215345

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione (CID 24910219) is 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is COc1ccc2nc(Cl)c(CN3CCc4[nH]c(=S)ncc4C3)cc2c1.
What is the InChIKey of 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is GLIDAXDVYQRSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-24-14-2-3-15-11(7-14)6-12(17(19)21-15)9-23-5-4-16-13(10-23)8-20-18(25)22-16/h2-3,6-8H,4-5,9-10H2,1H3,(H,20,22,25).
What are the key properties of 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione?
6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 372.88 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-methoxyquinolin-3-yl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 24910219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).