2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide

C21H20N6O3S — CID 126117747

IUPAC2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Sc2ncccn2)cc1C
InChIInChI=1S/C21H20N6O3S/c1-14-4-5-17(10-15(14)2)24-13-20(28)26-25-12-16-11-18(27(29)30)6-7-19(16)31-21-22-8-3-9-23-21/h3-12,24H,13H2,1-2H3,(H,26,28)/b25-12+
InChIKeyCGJAYODVRDREFP-BRJLIKDPSA-N
MW436.50 g/mol
LogP3.72
Rot. Bonds8

About 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide

2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide (PubChem CID 126117747) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
PubChem CID126117747
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide
SMILESCc1ccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Sc2ncccn2)cc1C
InChIInChI=1S/C21H20N6O3S/c1-14-4-5-17(10-15(14)2)24-13-20(28)26-25-12-16-11-18(27(29)30)6-7-19(16)31-21-22-8-3-9-23-21/h3-12,24H,13H2,1-2H3,(H,26,28)/b25-12+
InChIKeyCGJAYODVRDREFP-BRJLIKDPSA-N
XLogP3.72
TPSA122.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[bis(2-methylpropyl)amino]-5-nitrophenyl]methylideneamino]-2-(3,4-dimethylanilino)acetamide
CID 5012211
2-[(E)-[[2-(3-methylanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7290533
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135479340
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
CID 126197184
2-[(Z)-[[2-(4-chloroanilino)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7073727
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135579191
2-(3-nitroanilino)-N-[(E)-pyridin-4-ylmethylideneamino]acetamide
CID 58897637
N-[(Z)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 136919359
(E)-1-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381196
2-(2,4-dimethylanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 4630446
2-(4-bromoanilino)-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 137149865
2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135796296

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide (CID 126117747) is 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide is Cc1ccc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Sc2ncccn2)cc1C.
What is the InChIKey of 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide?
The InChIKey is CGJAYODVRDREFP-BRJLIKDPSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-14-4-5-17(10-15(14)2)24-13-20(28)26-25-12-16-11-18(27(29)30)6-7-19(16)31-21-22-8-3-9-23-21/h3-12,24H,13H2,1-2H3,(H,26,28)/b25-12+.
What are the key properties of 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide?
2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide has a molecular weight of 436.50 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylanilino)-N-[(E)-(5-nitro-2-pyrimidin-2-ylsulfanylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126117747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).