3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide

C21H18N6O3 — CID 123994512

IUPAC3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Nc3ncc([N+](=O)[O-])cn3)c2)c1
InChIInChI=1S/C21H18N6O3/c1-21(2,13-22)15-6-3-5-14(9-15)19(28)25-16-7-4-8-17(10-16)26-20-23-11-18(12-24-20)27(29)30/h3-12H,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyNUQRGXFJFJDOIC-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.18
Rot. Bonds6

About 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide

3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 123994512) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID123994512
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Nc3ncc([N+](=O)[O-])cn3)c2)c1
InChIInChI=1S/C21H18N6O3/c1-21(2,13-22)15-6-3-5-14(9-15)19(28)25-16-7-4-8-17(10-16)26-20-23-11-18(12-24-20)27(29)30/h3-12H,1-2H3,(H,25,28)(H,23,24,26)
InChIKeyNUQRGXFJFJDOIC-UHFFFAOYSA-N
XLogP4.18
TPSA133.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

3-[(5-nitropyrimidin-2-yl)amino]benzoic acid
CID 61147349
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
1-N-[3-(2-cyanopropan-2-yl)phenyl]-3-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzene-1,3-dicarboxamide
CID 67007572
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(6-fluoro-3-pyridinyl)-2-methylbenzamide
CID 68847839
N-(3-anilinophenyl)-3-nitrobenzamide
CID 78799022
5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-N-(2-formyl-1,3-thiazol-5-yl)-2-methylbenzamide
CID 87763451
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
N-[3-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
CID 126231349
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
5-N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-3-N-methylpyridine-3,5-dicarboxamide
CID 69443345
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005
3-[(5-nitro-2-pyridinyl)amino]benzoic acid
CID 2858481

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide (CID 123994512) is 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide is CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Nc3ncc([N+](=O)[O-])cn3)c2)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is NUQRGXFJFJDOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-21(2,13-22)15-6-3-5-14(9-15)19(28)25-16-7-4-8-17(10-16)26-20-23-11-18(12-24-20)27(29)30/h3-12H,1-2H3,(H,25,28)(H,23,24,26).
What are the key properties of 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide?
3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 402.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-N-[3-[(5-nitropyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 123994512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).