N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H16BrCl2N3O2S — CID 135871208

IUPACN-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C20H16BrCl2N3O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)25-20(26-19(11)28)29-10-18(27)24-13-7-5-12(21)6-8-13/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyYPGBBRAPZOBWGF-UHFFFAOYSA-N
MW513.24 g/mol
LogP5.47
Rot. Bonds6

About N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135871208) has the molecular formula C20H16BrCl2N3O2S and a molecular weight of 513.24 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135871208
Molecular FormulaC20H16BrCl2N3O2S
Molecular Weight513.24 g/mol
Exact Mass510.95
IUPAC NameN-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O
InChIInChI=1S/C20H16BrCl2N3O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)25-20(26-19(11)28)29-10-18(27)24-13-7-5-12(21)6-8-13/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyYPGBBRAPZOBWGF-UHFFFAOYSA-N
XLogP5.47
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.24
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135871208) is N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Br)cc2)[nH]c1=O.
What is the InChIKey of N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is YPGBBRAPZOBWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrCl2N3O2S/c1-11-17(9-14-15(22)3-2-4-16(14)23)25-20(26-19(11)28)29-10-18(27)24-13-7-5-12(21)6-8-13/h2-8H,9-10H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 513.24 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135871208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).