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

C29H28ClN9O3 — CID 138469737

IUPAC1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
SMILESCN1CCN(c2nc(/C=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)n2)CC1
InChIInChI=1S/C29H28ClN9O3/c1-37-15-17-38(18-16-37)28-35-26(14-5-20-3-2-4-25(19-20)39(41)42)34-27(36-28)31-22-10-12-24(13-11-22)33-29(40)32-23-8-6-21(30)7-9-23/h2-14,19H,15-18H2,1H3,(H2,32,33,40)(H,31,34,35,36)/b14-5+
InChIKeyCIYCHIXAEULMGX-LHHJGKSTSA-N
MW586.06 g/mol
LogP5.74
Rot. Bonds8

About 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

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 (PubChem CID 138469737) has the molecular formula C29H28ClN9O3 and a molecular weight of 586.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
PubChem CID138469737
Molecular FormulaC29H28ClN9O3
Molecular Weight586.06 g/mol
Exact Mass585.20
IUPAC Name1-(4-chlorophenyl)-3-[4-[[4-(4-methylpiperazin-1-yl)-6-[(E)-2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
SMILESCN1CCN(c2nc(/C=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)n2)CC1
InChIInChI=1S/C29H28ClN9O3/c1-37-15-17-38(18-16-37)28-35-26(14-5-20-3-2-4-25(19-20)39(41)42)34-27(36-28)31-22-10-12-24(13-11-22)33-29(40)32-23-8-6-21(30)7-9-23/h2-14,19H,15-18H2,1H3,(H2,32,33,40)(H,31,34,35,36)/b14-5+
InChIKeyCIYCHIXAEULMGX-LHHJGKSTSA-N
XLogP5.74
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 55.74
H-Bond Donors ≤ 53
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-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-[4-[[4-(3-hydroxyazetidin-1-yl)-6-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazin-2-yl]amino]phenyl]urea
CID 175222137
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
2-(4-methylpiperazin-1-yl)-4-[2-(3-nitrophenyl)ethenyl]-1,3,5-triazine
CID 175736488
2-N-[(Z)-(3-chlorophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 6229210
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
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
4-iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3939721
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
4-[(E)-2-(3-chlorophenyl)ethenyl]-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-amine
CID 158199669
6-(azepan-1-yl)-2-N-[(4-chlorophenyl)methylideneamino]-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4030930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2nc(/C=C/c3cccc([N+](=O)[O-])c3)nc(Nc3ccc(NC(=O)Nc4ccc(Cl)cc4)cc3)n2)CC1.
What is the InChIKey of 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?
The InChIKey is CIYCHIXAEULMGX-LHHJGKSTSA-N. The full InChI is InChI=1S/C29H28ClN9O3/c1-37-15-17-38(18-16-37)28-35-26(14-5-20-3-2-4-25(19-20)39(41)42)34-27(36-28)31-22-10-12-24(13-11-22)33-29(40)32-23-8-6-21(30)7-9-23/h2-14,19H,15-18H2,1H3,(H2,32,33,40)(H,31,34,35,36)/b14-5+.
What are the key properties of 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?
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 has a molecular weight of 586.06 g/mol, XLogP of 5.74, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138469737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).