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

C21H21BrN4O2S — CID 135945798

IUPAC6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Br)cc1-c1ccc(CN2CCc3nc(SC)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C21H21BrN4O2S/c1-28-19-6-4-14(22)9-15(19)17-5-3-13(10-23-17)11-26-8-7-18-16(12-26)20(27)25-21(24-18)29-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25,27)
InChIKeyHZHJEHKDBYZZQS-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.88
Rot. Bonds5

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

6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135945798) has the molecular formula C21H21BrN4O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135945798
Molecular FormulaC21H21BrN4O2S
Molecular Weight473.40 g/mol
Exact Mass472.06
IUPAC Name6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(Br)cc1-c1ccc(CN2CCc3nc(SC)[nH]c(=O)c3C2)cn1
InChIInChI=1S/C21H21BrN4O2S/c1-28-19-6-4-14(22)9-15(19)17-5-3-13(10-23-17)11-26-8-7-18-16(12-26)20(27)25-21(24-18)29-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25,27)
InChIKeyHZHJEHKDBYZZQS-UHFFFAOYSA-N
XLogP3.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945800
6-[[6-(3,4-difluorophenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945898
6-[[6-(3-ethoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945718
6-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947851
2-methylsulfanyl-6-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945498
2-(4-aminophenyl)-6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946013
2-tert-butyl-6-[[6-(3,4-dimethoxyphenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946001
6-[(3,4-difluorophenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918304
6-[[6-(2,5-dimethoxyphenyl)-3-pyridinyl]methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24921871
6-[(2-fluoro-6-methoxyphenyl)methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917906
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-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942580

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135945798) is 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(Br)cc1-c1ccc(CN2CCc3nc(SC)[nH]c(=O)c3C2)cn1.
What is the InChIKey of 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HZHJEHKDBYZZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2S/c1-28-19-6-4-14(22)9-15(19)17-5-3-13(10-23-17)11-26-8-7-18-16(12-26)20(27)25-21(24-18)29-2/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 473.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(5-bromo-2-methoxyphenyl)-3-pyridinyl]methyl]-2-methylsulfanyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135945798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).