1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea

C27H23ClN8O4 — CID 175222137

IUPAC1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2nc(C=Cc3cccc([N+](=O)[O-])c3)nc(N3CC(O)C3)n2)cc1
InChIInChI=1S/C27H23ClN8O4/c28-18-5-7-20(8-6-18)30-27(38)31-21-11-9-19(10-12-21)29-25-32-24(33-26(34-25)35-15-23(37)16-35)13-4-17-2-1-3-22(14-17)36(39)40/h1-14,23,37H,15-16H2,(H2,30,31,38)(H,29,32,33,34)
InChIKeyPLUFCDKZJSBUCF-UHFFFAOYSA-N
MW558.99 g/mol
LogP5.17
Rot. Bonds8

About 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea

1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea (PubChem CID 175222137) has the molecular formula C27H23ClN8O4 and a molecular weight of 558.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
PubChem CID175222137
Molecular FormulaC27H23ClN8O4
Molecular Weight558.99 g/mol
Exact Mass558.15
IUPAC Name1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2nc(C=Cc3cccc([N+](=O)[O-])c3)nc(N3CC(O)C3)n2)cc1
InChIInChI=1S/C27H23ClN8O4/c28-18-5-7-20(8-6-18)30-27(38)31-21-11-9-19(10-12-21)29-25-32-24(33-26(34-25)35-15-23(37)16-35)13-4-17-2-1-3-22(14-17)36(39)40/h1-14,23,37H,15-16H2,(H2,30,31,38)(H,29,32,33,34)
InChIKeyPLUFCDKZJSBUCF-UHFFFAOYSA-N
XLogP5.17
TPSA158.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 138469737
1-(4-fluorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 175221978
1-(4-chlorophenyl)-3-[3-[[4-morpholin-4-yl-6-[(E)-2-phenylethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 162645932
1-[4-[[4-[2-(3-chlorophenyl)ethenyl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-3-(4-fluorophenyl)urea
CID 175221977
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
1-[4-(3,5-diaminopiperidin-1-yl)-6-(3-nitroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103989
N-(4-methylphenyl)-4,6-bis[(E)-2-(3-nitrophenyl)ethenyl]pyrimidin-2-amine
CID 6163011
N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3097051
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
N-(4-chlorophenyl)-2-[2-[(E)-2-(3-nitrophenyl)ethenyl]-4-oxoquinazolin-3-yl]acetamide
CID 172991828
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-(4-nitrophenyl)urea
CID 108906521
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea (CID 175222137) is 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1ccc(Nc2nc(C=Cc3cccc([N+](=O)[O-])c3)nc(N3CC(O)C3)n2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?
The InChIKey is PLUFCDKZJSBUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O4/c28-18-5-7-20(8-6-18)30-27(38)31-21-11-9-19(10-12-21)29-25-32-24(33-26(34-25)35-15-23(37)16-35)13-4-17-2-1-3-22(14-17)36(39)40/h1-14,23,37H,15-16H2,(H2,30,31,38)(H,29,32,33,34).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea has a molecular weight of 558.99 g/mol, XLogP of 5.17, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 175222137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).