N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide

C21H20N6O3 — CID 135467453

IUPACN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N6O3/c1-13-4-8-17(9-5-13)24-21(26-20-22-14(2)12-15(3)23-20)25-19(28)16-6-10-18(11-7-16)27(29)30/h4-12H,1-3H3,(H2,22,23,24,25,26,28)
InChIKeyPGCABADNOGLOMS-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.84
Rot. Bonds4

About N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide (PubChem CID 135467453) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
PubChem CID135467453
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide
SMILESCc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N6O3/c1-13-4-8-17(9-5-13)24-21(26-20-22-14(2)12-15(3)23-20)25-19(28)16-6-10-18(11-7-16)27(29)30/h4-12H,1-3H3,(H2,22,23,24,25,26,28)
InChIKeyPGCABADNOGLOMS-UHFFFAOYSA-N
XLogP3.84
TPSA122.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

1-(4-methylphenyl)-2-(4-nitrophenyl)-3-phenylguanidine
CID 136768349
N-(4-methylphenyl)-3,5-dinitrobenzamide
CID 3094563
N-(3,5-dimethylphenyl)-4-nitrobenzamide
CID 2843294
3-methyl-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 122714277
N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
6-acetyl-N-[(4-methylphenyl)carbamoyl]-2-(4-nitrophenyl)quinoline-4-carboxamide
CID 11754377
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide
CID 143657426
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[4-[2-(3-methylanilino)-1,3-thiazol-4-yl]phenyl]-4-nitrobenzamide
CID 3954610

Frequently Asked Questions

What is the IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide?
The IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide (CID 135467453) is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide.
What is the SMILES notation for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide?
The canonical SMILES for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide is Cc1ccc(NC(=Nc2nc(C)cc(C)n2)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide?
The InChIKey is PGCABADNOGLOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-4-8-17(9-5-13)24-21(26-20-22-14(2)12-15(3)23-20)25-19(28)16-6-10-18(11-7-16)27(29)30/h4-12H,1-3H3,(H2,22,23,24,25,26,28).
What are the key properties of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide?
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide has a molecular weight of 404.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methylphenyl)carbamimidoyl]-4-nitrobenzamide is sourced from PubChem (CID 135467453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).