1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea

C26H18FN5O3 — CID 127037161

IUPAC1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1)Nc1cccc(F)c1
InChIInChI=1S/C26H18FN5O3/c27-16-4-3-5-19(14-16)30-26(33)29-18-10-8-17(9-11-18)28-25-21-6-1-2-7-23(21)31-24-15-20(32(34)35)12-13-22(24)25/h1-15H,(H,28,31)(H2,29,30,33)
InChIKeyFMSJPUYXTXWJOH-UHFFFAOYSA-N
MW467.46 g/mol
LogP6.82
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea

1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea (PubChem CID 127037161) has the molecular formula C26H18FN5O3 and a molecular weight of 467.46 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
PubChem CID127037161
Molecular FormulaC26H18FN5O3
Molecular Weight467.46 g/mol
Exact Mass467.14
IUPAC Name1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea
SMILESO=C(Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1)Nc1cccc(F)c1
InChIInChI=1S/C26H18FN5O3/c27-16-4-3-5-19(14-16)30-26(33)29-18-10-8-17(9-11-18)28-25-21-6-1-2-7-23(21)31-24-15-20(32(34)35)12-13-22(24)25/h1-15H,(H,28,31)(H2,29,30,33)
InChIKeyFMSJPUYXTXWJOH-UHFFFAOYSA-N
XLogP6.82
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(acridin-9-ylamino)-5-(hydroxymethyl)phenyl]-3-(3-fluorophenyl)urea
CID 87605863
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
1-[4-[(2-methylacridin-9-yl)amino]phenyl]-3-(4-nitrophenyl)thiourea
CID 127036022
N'-(3-fluorophenyl)-N-(3-nitrophenyl)oxamide
CID 108513374
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(4-fluoro-3-nitrophenyl)-3-(3-fluorophenyl)urea
CID 4189707
4-[[2-[(4-fluorophenyl)carbamoylamino]-6-nitroquinazolin-4-yl]amino]benzoic acid
CID 57335864
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
3-nitroacridin-9-amine
CID 26592
1-(3-fluorophenyl)-3-[3-[(3-fluorophenyl)carbamoylamino]-4-nitrophenyl]urea
CID 4142280
1-[(3-fluorophenyl)methyl]-3-(4-nitrophenyl)urea
CID 108898480

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea (CID 127037161) is 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea is O=C(Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea?
The InChIKey is FMSJPUYXTXWJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O3/c27-16-4-3-5-19(14-16)30-26(33)29-18-10-8-17(9-11-18)28-25-21-6-1-2-7-23(21)31-24-15-20(32(34)35)12-13-22(24)25/h1-15H,(H,28,31)(H2,29,30,33).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea has a molecular weight of 467.46 g/mol, XLogP of 6.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[(3-nitroacridin-9-yl)amino]phenyl]urea is sourced from PubChem (CID 127037161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).