6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H20N4O2S2 — CID 135946478

IUPAC6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ncc(CN3CCc4nc(SC)[nH]c(=O)c4C3)s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-25-13-5-3-12(4-6-13)18-20-9-14(27-18)10-23-8-7-16-15(11-23)17(24)22-19(21-16)26-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22,24)
InChIKeyIFSYSKIVNQNDFA-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.18
Rot. Bonds5

About 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135946478) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135946478
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Name6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2ncc(CN3CCc4nc(SC)[nH]c(=O)c4C3)s2)cc1
InChIInChI=1S/C19H20N4O2S2/c1-25-13-5-3-12(4-6-13)18-20-9-14(27-18)10-23-8-7-16-15(11-23)17(24)22-19(21-16)26-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22,24)
InChIKeyIFSYSKIVNQNDFA-UHFFFAOYSA-N
XLogP3.18
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946458
6-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943020
6-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943958
6-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-propyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946448
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-(4-methoxyphenoxy)-1,3-thiazol-5-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943320
6-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]methyl]-2-pyridin-3-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946467
2-cyclohexyl-6-[[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947628
2-methylsulfanyl-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945498
6-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946442
2-cyclopropyl-6-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946272
6-[(5-methoxy-1H-indol-3-yl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861233

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135946478) is 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(-c2ncc(CN3CCc4nc(SC)[nH]c(=O)c4C3)s2)cc1.
What is the InChIKey of 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is IFSYSKIVNQNDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-25-13-5-3-12(4-6-13)18-20-9-14(27-18)10-23-8-7-16-15(11-23)17(24)22-19(21-16)26-2/h3-6,9H,7-8,10-11H2,1-2H3,(H,21,22,24).
What are the key properties of 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 400.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135946478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).