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

C21H20ClN5O3S — CID 3462327

IUPACN-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C21H20ClN5O3S/c1-14-11-19(15-5-3-2-4-6-15)26-21(25-14)31-13-20(28)24-10-9-23-18-8-7-16(27(29)30)12-17(18)22/h2-8,11-12,23H,9-10,13H2,1H3,(H,24,28)
InChIKeyMPIGXDQXMBCDOQ-UHFFFAOYSA-N
MW457.94 g/mol
LogP4.33
Rot. Bonds9

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

N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 3462327) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
PubChem CID3462327
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC NameN-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C21H20ClN5O3S/c1-14-11-19(15-5-3-2-4-6-15)26-21(25-14)31-13-20(28)24-10-9-23-18-8-7-16(27(29)30)12-17(18)22/h2-8,11-12,23H,9-10,13H2,1H3,(H,24,28)
InChIKeyMPIGXDQXMBCDOQ-UHFFFAOYSA-N
XLogP4.33
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-oxo-1-phenylpyrimidin-2-yl)sulfanylacetamide
CID 4072937
N-[3-(2-chloro-4-nitroanilino)propyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 4148486
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide
CID 1338155
N-(5-chloro-2-cyanophenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 21383075
N-(3,5-dimethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3482567
N-(2-chloro-4-nitrophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135497473
N-(2-ethylphenyl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8731070
N-(2-chloro-4-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 3442434
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2192131
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2192132
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 8729800
2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 39922720

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide (CID 3462327) is N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(-c2ccccc2)nc(SCC(=O)NCCNc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is MPIGXDQXMBCDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-14-11-19(15-5-3-2-4-6-15)26-21(25-14)31-13-20(28)24-10-9-23-18-8-7-16(27(29)30)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-phenylpyrimidin-2-yl)sulfanylacetamide?
N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 457.94 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 3462327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).