N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

C20H15Cl4N3O2S — CID 135871152

IUPACN-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H15Cl4N3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-15(23)16(24)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyMDCRHJXXCIPVLJ-UHFFFAOYSA-N
MW503.24 g/mol
LogP6.01
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide

N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135871152) has the molecular formula C20H15Cl4N3O2S and a molecular weight of 503.24 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135871152
Molecular FormulaC20H15Cl4N3O2S
Molecular Weight503.24 g/mol
Exact Mass500.96
IUPAC NameN-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c1=O
InChIInChI=1S/C20H15Cl4N3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-15(23)16(24)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyMDCRHJXXCIPVLJ-UHFFFAOYSA-N
XLogP6.01
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.24
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 135871150
N-(3-chloro-4-methylphenyl)-2-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561880
N-(4-chlorophenyl)-2-[(4-ethyl-5-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135429234
N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831530
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
N-(2,6-dichlorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713711
N-[4-amino-2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-chlorobenzamide
CID 135705843
N-(4-acetylphenyl)-2-[[5-[(2-chlorophenyl)methyl]-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135413713
2-[[4,6-bis[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 110184146
N-(3-chloro-4-methylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561618
2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 135439705
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616946

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135871152) is N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-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(Cl)c(Cl)c2)[nH]c1=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is MDCRHJXXCIPVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl4N3O2S/c1-10-17(8-12-13(21)3-2-4-14(12)22)26-20(27-19(10)29)30-9-18(28)25-11-5-6-15(23)16(24)7-11/h2-7H,8-9H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 503.24 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135871152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).