5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one

C20H25BrN2O3S — CID 141462090

IUPAC5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SC3CCCCCC3)[nH]c(=O)c2Br)cc1OC
InChIInChI=1S/C20H25BrN2O3S/c1-25-16-10-9-13(12-17(16)26-2)11-15-18(21)19(24)23-20(22-15)27-14-7-5-3-4-6-8-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,22,23,24)
InChIKeyBXLBQJSDTYNGNI-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.96
Rot. Bonds6

About 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one

5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 141462090) has the molecular formula C20H25BrN2O3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID141462090
Molecular FormulaC20H25BrN2O3S
Molecular Weight453.40 g/mol
Exact Mass452.08
IUPAC Name5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(Cc2nc(SC3CCCCCC3)[nH]c(=O)c2Br)cc1OC
InChIInChI=1S/C20H25BrN2O3S/c1-25-16-10-9-13(12-17(16)26-2)11-15-18(21)19(24)23-20(22-15)27-14-7-5-3-4-6-8-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,22,23,24)
InChIKeyBXLBQJSDTYNGNI-UHFFFAOYSA-N
XLogP4.96
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,4-dimethoxyphenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 135492439
5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462087
5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462070
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 141462116
4-(cyclohexylmethyl)-2-cyclohexylsulfanyl-5-ethyl-1H-pyrimidin-6-one
CID 135955980
2-bromo-4-cyclohexylsulfanyl-1-methoxybenzene
CID 170743979
4-[(3,4-dimethoxyphenyl)methyl]-5-(dimethylamino)-2-[(2-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462072
4-(2-bromo-2-cyclopentylethyl)-1,2-dimethoxybenzene
CID 63017232
6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923
3-[(3-bromo-4-methoxyphenyl)methyl]-1H-quinoxalin-2-one
CID 15995556
1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
N-cycloheptyl-2-(3,4-dimethoxyphenyl)acetamide
CID 720355

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 141462090) is 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1ccc(Cc2nc(SC3CCCCCC3)[nH]c(=O)c2Br)cc1OC.
What is the InChIKey of 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is BXLBQJSDTYNGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S/c1-25-16-10-9-13(12-17(16)26-2)11-15-18(21)19(24)23-20(22-15)27-14-7-5-3-4-6-8-14/h9-10,12,14H,3-8,11H2,1-2H3,(H,22,23,24).
What are the key properties of 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 453.40 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-cycloheptylsulfanyl-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 141462090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).