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

C20H16Cl2N4O4S — CID 135871149

IUPAC2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H16Cl2N4O4S/c1-11-17(9-14-15(21)3-2-4-16(14)22)24-20(25-19(11)28)31-10-18(27)23-12-5-7-13(8-6-12)26(29)30/h2-8H,9-10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyPTBIALFKMUUXEM-UHFFFAOYSA-N
MW479.35 g/mol
LogP4.61
Rot. Bonds7

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

2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 135871149) has the molecular formula C20H16Cl2N4O4S and a molecular weight of 479.35 g/mol. Its IUPAC name is 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID135871149
Molecular FormulaC20H16Cl2N4O4S
Molecular Weight479.35 g/mol
Exact Mass478.03
IUPAC Name2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H16Cl2N4O4S/c1-11-17(9-14-15(21)3-2-4-16(14)22)24-20(25-19(11)28)31-10-18(27)23-12-5-7-13(8-6-12)26(29)30/h2-8H,9-10H2,1H3,(H,23,27)(H,24,25,28)
InChIKeyPTBIALFKMUUXEM-UHFFFAOYSA-N
XLogP4.61
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.35
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide (CID 135871149) is 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is PTBIALFKMUUXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4S/c1-11-17(9-14-15(21)3-2-4-16(14)22)24-20(25-19(11)28)31-10-18(27)23-12-5-7-13(8-6-12)26(29)30/h2-8H,9-10H2,1H3,(H,23,27)(H,24,25,28).
What are the key properties of 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 479.35 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dichlorophenyl)methyl]-5-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 135871149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).