1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea

C27H21ClN4O2 — CID 127037354

IUPAC1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H21ClN4O2/c1-34-21-12-14-24-23(16-21)26(22-13-7-17(28)15-25(22)32-24)29-19-8-10-20(11-9-19)31-27(33)30-18-5-3-2-4-6-18/h2-16H,1H3,(H,29,32)(H2,30,31,33)
InChIKeyHVTFEKYFJDYLJP-UHFFFAOYSA-N
MW468.94 g/mol
LogP7.44
Rot. Bonds5

About 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea

1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea (PubChem CID 127037354) has the molecular formula C27H21ClN4O2 and a molecular weight of 468.94 g/mol. Its IUPAC name is 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
PubChem CID127037354
Molecular FormulaC27H21ClN4O2
Molecular Weight468.94 g/mol
Exact Mass468.14
IUPAC Name1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea
SMILESCOc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c2c1
InChIInChI=1S/C27H21ClN4O2/c1-34-21-12-14-24-23(16-21)26(22-13-7-17(28)15-25(22)32-24)29-19-8-10-20(11-9-19)31-27(33)30-18-5-3-2-4-6-18/h2-16H,1H3,(H,29,32)(H2,30,31,33)
InChIKeyHVTFEKYFJDYLJP-UHFFFAOYSA-N
XLogP7.44
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.94
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-6-hydrazinyl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 46186895
4-N-(6-chloro-2-methoxyacridin-9-yl)benzene-1,4-diamine
CID 56666124
[(Z)-[amino-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]methylidene]amino]urea
CID 11821083
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-2-ethylphenol
CID 155402944
4-[(6-chloro-2-methoxyacridin-9-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
CID 5270854
3-[4-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]piperazin-1-yl]propan-1-ol
CID 90671328
N,N'-bis(6-chloro-2-methoxyacridin-9-yl)nonane-1,9-diamine
CID 158996243
2-amino-N'-(6-chloro-2-methoxyacridin-9-yl)propanehydrazide
CID 14162077
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1-[4-(acridin-9-ylamino)phenyl]-3-phenylurea;hydron;chloride
CID 50987018
9-(benzenesulfonyl)-6-chloro-2-methoxyacridine
CID 11417730
1-N,2-N-bis(6-chloro-2-methoxyacridin-9-yl)cyclohexane-1,2-diamine
CID 10393752

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea (CID 127037354) is 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea is COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c2c1.
What is the InChIKey of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea?
The InChIKey is HVTFEKYFJDYLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O2/c1-34-21-12-14-24-23(16-21)26(22-13-7-17(28)15-25(22)32-24)29-19-8-10-20(11-9-19)31-27(33)30-18-5-3-2-4-6-18/h2-16H,1H3,(H,29,32)(H2,30,31,33).
What are the key properties of 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea?
1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea has a molecular weight of 468.94 g/mol, XLogP of 7.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(6-chloro-2-methoxyacridin-9-yl)amino]phenyl]-3-phenylurea is sourced from PubChem (CID 127037354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).