4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C21H21BrN2O2S — CID 135871381

IUPAC4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc(Br)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C21H21BrN2O2S/c1-3-18-19(12-15-5-4-6-16(22)11-15)23-21(24-20(18)25)27-13-14-7-9-17(26-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,23,24,25)
InChIKeyRGNNRNFCLDKKQN-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.99
Rot. Bonds7

About 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135871381) has the molecular formula C21H21BrN2O2S and a molecular weight of 445.38 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135871381
Molecular FormulaC21H21BrN2O2S
Molecular Weight445.38 g/mol
Exact Mass444.05
IUPAC Name4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2cccc(Br)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C21H21BrN2O2S/c1-3-18-19(12-15-5-4-6-16(22)11-15)23-21(24-20(18)25)27-13-14-7-9-17(26-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,23,24,25)
InChIKeyRGNNRNFCLDKKQN-UHFFFAOYSA-N
XLogP4.99
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-methoxyphenyl)methyl]-3-[(3-methylphenyl)methylsulfanyl]-4H-1,2,4-triazin-5-one
CID 135561373
2-benzylsulfanyl-5-ethyl-4-hydroxy-1H-pyrimidin-6-one
CID 3414179
5-chloro-2-[(3-chlorophenyl)methylsulfanyl]-4-[(3,4-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 141462070
2-[(3-bromophenyl)methylsulfanyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575625
5-chloro-4-[(3,4-dimethoxyphenyl)methyl]-2-[(3,5-dimethoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 141462087
4-benzylsulfanyl-6-[(4-methoxyphenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54768946
2-(2,2-dimethoxyethylsulfanyl)-4-[(3,5-dimethylphenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
CID 135493515
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
CID 34089058
4-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136685789
4-(1,3-benzodioxol-5-ylmethyl)-2-[(4-chloro-3-phenyl-1H-pyrazol-5-yl)methylsulfanyl]-5-ethyl-1H-pyrimidin-6-one
CID 139479150
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-iodophenyl)methylsulfanyl]-5-propan-2-yl-1H-pyrimidin-6-one
CID 141462116

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135871381) is 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2cccc(Br)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O.
What is the InChIKey of 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is RGNNRNFCLDKKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2S/c1-3-18-19(12-15-5-4-6-16(22)11-15)23-21(24-20(18)25)27-13-14-7-9-17(26-2)10-8-14/h4-11H,3,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 445.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methyl]-5-ethyl-2-[(4-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135871381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).