N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide

C21H20ClN5O4S — CID 4072937

IUPACN-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(=O)n(-c2ccccc2)c(SCC(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C21H20ClN5O4S/c1-14-11-20(29)26(15-5-3-2-4-6-15)21(25-14)32-13-19(28)24-10-9-23-18-8-7-16(27(30)31)12-17(18)22/h2-8,11-12,23H,9-10,13H2,1H3,(H,24,28)
InChIKeyVHPWXAOEKWRUAW-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.42
Rot. Bonds9

About N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide

N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 4072937) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID4072937
Molecular FormulaC21H20ClN5O4S
Molecular Weight473.94 g/mol
Exact Mass473.09
IUPAC NameN-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(=O)n(-c2ccccc2)c(SCC(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C21H20ClN5O4S/c1-14-11-20(29)26(15-5-3-2-4-6-15)21(25-14)32-13-19(28)24-10-9-23-18-8-7-16(27(30)31)12-17(18)22/h2-8,11-12,23H,9-10,13H2,1H3,(H,24,28)
InChIKeyVHPWXAOEKWRUAW-UHFFFAOYSA-N
XLogP3.42
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3462327
N-(2-cyanophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4139269
N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4148486
N-(4-chlorophenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4656952
2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3535499
N-(2,3-dimethylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4068687
N-(2-chloro-5-nitrophenyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23879602
N-(2,6-dibromo-4-methylphenyl)-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3535817
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 137058437
2-[[5-[(4-chloro-3-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 3138511
2-[3-(3-chloro-2-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-cyano-4-nitrophenyl)acetamide
CID 3470076
2-(2-chloro-4-nitroanilino)-N-(2-methoxyethyl)acetamide
CID 26448563

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide (CID 4072937) is N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(=O)n(-c2ccccc2)c(SCC(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VHPWXAOEKWRUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c1-14-11-20(29)26(15-5-3-2-4-6-15)21(25-14)32-13-19(28)24-10-9-23-18-8-7-16(27(30)31)12-17(18)22/h2-8,11-12,23H,9-10,13H2,1H3,(H,24,28).
What are the key properties of N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide?
N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 473.94 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 4072937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).