6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H21BrN4S — CID 24910949

IUPAC6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESBrc1c(CN2CCc3nc(C4=NCCCC4)ncc3C2)sc2ccccc12
InChIInChI=1S/C21H21BrN4S/c22-20-15-5-1-2-7-18(15)27-19(20)13-26-10-8-16-14(12-26)11-24-21(25-16)17-6-3-4-9-23-17/h1-2,5,7,11H,3-4,6,8-10,12-13H2
InChIKeyHZZXFQVBPLWGIT-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.99
Rot. Bonds3

About 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24910949) has the molecular formula C21H21BrN4S and a molecular weight of 441.40 g/mol. Its IUPAC name is 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24910949
Molecular FormulaC21H21BrN4S
Molecular Weight441.40 g/mol
Exact Mass440.07
IUPAC Name6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESBrc1c(CN2CCc3nc(C4=NCCCC4)ncc3C2)sc2ccccc12
InChIInChI=1S/C21H21BrN4S/c22-20-15-5-1-2-7-18(15)27-19(20)13-26-10-8-16-14(12-26)11-24-21(25-16)17-6-3-4-9-23-17/h1-2,5,7,11H,3-4,6,8-10,12-13H2
InChIKeyHZZXFQVBPLWGIT-UHFFFAOYSA-N
XLogP4.99
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

6-[(3-bromo-1-benzothiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 24910950
6-[(2,6-difluorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928928
6-[(5-iodofuran-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910130
5-[[2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,3-oxazole
CID 24912125
6-[(2-phenyl-1H-indol-3-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910844
6-[(1-phenylpyrazol-4-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912230
2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[[2-(trifluoromethyl)phenyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929894
6-[(3,5-difluoro-4-pyridinyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916472
6-[(2-chloro-6-fluorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929243
5-methyl-3-phenyl-4-[[2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methyl]-1,2-oxazole
CID 24912545
6-(1H-imidazol-2-ylmethyl)-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908663
6-[(2,4-dichlorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928508

Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24910949) is 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Brc1c(CN2CCc3nc(C4=NCCCC4)ncc3C2)sc2ccccc12.
What is the InChIKey of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is HZZXFQVBPLWGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4S/c22-20-15-5-1-2-7-18(15)27-19(20)13-26-10-8-16-14(12-26)11-24-21(25-16)17-6-3-4-9-23-17/h1-2,5,7,11H,3-4,6,8-10,12-13H2.
What are the key properties of 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 441.40 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-1-benzothiophen-2-yl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24910949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).