3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide

C17H16N4O3 — CID 82240227

IUPAC3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(C2=NCCCN2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O3/c22-17(13-3-1-4-15(11-13)21(23)24)20-14-7-5-12(6-8-14)16-18-9-2-10-19-16/h1,3-8,11H,2,9-10H2,(H,18,19)(H,20,22)
InChIKeyATVOJDRRWAOEMS-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.59
Rot. Bonds4

About 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide

3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide (PubChem CID 82240227) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
PubChem CID82240227
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(C2=NCCCN2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16N4O3/c22-17(13-3-1-4-15(11-13)21(23)24)20-14-7-5-12(6-8-14)16-18-9-2-10-19-16/h1,3-8,11H,2,9-10H2,(H,18,19)(H,20,22)
InChIKeyATVOJDRRWAOEMS-UHFFFAOYSA-N
XLogP2.59
TPSA96.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-acetamido-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82240480
3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide
CID 38779436
4-methyl-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82251166
1-N,3-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,3-dicarboxamide;methanesulfonic acid
CID 76853602
4-chloro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide
CID 82239946
N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
CID 870378
4-[(3-nitrobenzoyl)amino]benzenesulfonyl chloride
CID 13315406
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
1-[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-3-[4-[[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]carbamoylamino]phenyl]urea;hydrochloride
CID 54612096
3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 709324
2-[(3-nitrobenzoyl)amino]-N-pyridin-4-ylbenzamide
CID 1313628

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide?
The IUPAC name of 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide (CID 82240227) is 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide is O=C(Nc1ccc(C2=NCCCN2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide?
The InChIKey is ATVOJDRRWAOEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c22-17(13-3-1-4-15(11-13)21(23)24)20-14-7-5-12(6-8-14)16-18-9-2-10-19-16/h1,3-8,11H,2,9-10H2,(H,18,19)(H,20,22).
What are the key properties of 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide?
3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide has a molecular weight of 324.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]benzamide is sourced from PubChem (CID 82240227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).