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

C19H14Cl3N3O2S — CID 135871298

IUPACN-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3N3O2S/c20-11-4-6-12(7-5-11)23-18(27)10-28-19-24-13(9-17(26)25-19)8-14-15(21)2-1-3-16(14)22/h1-7,9H,8,10H2,(H,23,27)(H,24,25,26)
InChIKeySWUPZYDZQZTRHB-UHFFFAOYSA-N
MW454.77 g/mol
LogP5.05
Rot. Bonds6

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

N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 135871298) has the molecular formula C19H14Cl3N3O2S and a molecular weight of 454.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID135871298
Molecular FormulaC19H14Cl3N3O2S
Molecular Weight454.77 g/mol
Exact Mass452.99
IUPAC NameN-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3N3O2S/c20-11-4-6-12(7-5-11)23-18(27)10-28-19-24-13(9-17(26)25-19)8-14-15(21)2-1-3-16(14)22/h1-7,9H,8,10H2,(H,23,27)(H,24,25,26)
InChIKeySWUPZYDZQZTRHB-UHFFFAOYSA-N
XLogP5.05
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.77
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide (CID 135871298) is N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is SWUPZYDZQZTRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O2S/c20-11-4-6-12(7-5-11)23-18(27)10-28-19-24-13(9-17(26)25-19)8-14-15(21)2-1-3-16(14)22/h1-7,9H,8,10H2,(H,23,27)(H,24,25,26).
What are the key properties of N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 454.77 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[4-[(2,6-dichlorophenyl)methyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 135871298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).