1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea

C27H19N7O6 — CID 22503858

IUPAC1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2cc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3nc2c1
InChIInChI=1S/C27H19N7O6/c35-26(28-18-5-9-22(10-6-18)33(37)38)30-20-3-1-16-13-17-2-4-21(15-25(17)32-24(16)14-20)31-27(36)29-19-7-11-23(12-8-19)34(39)40/h1-15H,(H2,28,30,35)(H2,29,31,36)
InChIKeyDCDKSWZSKZWXKK-UHFFFAOYSA-N
MW537.49 g/mol
LogP6.49
Rot. Bonds6

About 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea

1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea (PubChem CID 22503858) has the molecular formula C27H19N7O6 and a molecular weight of 537.49 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
PubChem CID22503858
Molecular FormulaC27H19N7O6
Molecular Weight537.49 g/mol
Exact Mass537.14
IUPAC Name1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2cc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3nc2c1
InChIInChI=1S/C27H19N7O6/c35-26(28-18-5-9-22(10-6-18)33(37)38)30-20-3-1-16-13-17-2-4-21(15-25(17)32-24(16)14-20)31-27(36)29-19-7-11-23(12-8-19)34(39)40/h1-15H,(H2,28,30,35)(H2,29,31,36)
InChIKeyDCDKSWZSKZWXKK-UHFFFAOYSA-N
XLogP6.49
TPSA181.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.49
LogP ≤ 56.49
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804
3-[(4-nitrophenyl)carbamoylamino]quinoxaline-2-carboxylic acid
CID 22503786
1-(4-nitrophenyl)-3-(3,4,5,6-tetramethyl-2-pyridinyl)urea
CID 157090092
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
1-(4-nitrophenyl)-3-(1,2-oxazol-5-yl)urea
CID 108814006
2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanoic acid
CID 61263044
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea (CID 22503858) is 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc2cc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3nc2c1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea?
The InChIKey is DCDKSWZSKZWXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O6/c35-26(28-18-5-9-22(10-6-18)33(37)38)30-20-3-1-16-13-17-2-4-21(15-25(17)32-24(16)14-20)31-27(36)29-19-7-11-23(12-8-19)34(39)40/h1-15H,(H2,28,30,35)(H2,29,31,36).
What are the key properties of 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea?
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea has a molecular weight of 537.49 g/mol, XLogP of 6.49, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea is sourced from PubChem (CID 22503858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).