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

C20H17Cl2N3O2S — CID 135871300

IUPAC2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H17Cl2N3O2S/c1-12-5-7-13(8-6-12)23-19(27)11-28-20-24-14(10-18(26)25-20)9-15-16(21)3-2-4-17(15)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyHFLSICOYQJAKGZ-UHFFFAOYSA-N
MW434.35 g/mol
LogP4.71
Rot. Bonds6

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

2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 135871300) has the molecular formula C20H17Cl2N3O2S and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID135871300
Molecular FormulaC20H17Cl2N3O2S
Molecular Weight434.35 g/mol
Exact Mass433.04
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1
InChIInChI=1S/C20H17Cl2N3O2S/c1-12-5-7-13(8-6-12)23-19(27)11-28-20-24-14(10-18(26)25-20)9-15-16(21)3-2-4-17(15)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyHFLSICOYQJAKGZ-UHFFFAOYSA-N
XLogP4.71
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 135871300) is 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(Cc3c(Cl)cccc3Cl)cc(=O)[nH]2)cc1.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is HFLSICOYQJAKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2S/c1-12-5-7-13(8-6-12)23-19(27)11-28-20-24-14(10-18(26)25-20)9-15-16(21)3-2-4-17(15)22/h2-8,10H,9,11H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 434.35 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 135871300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).