4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol

C19H21ClN6O2 — CID 134088652

IUPAC4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCONc1nc(NCCc2ccc(O)cc2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H21ClN6O2/c1-28-26-19-24-17(21-11-10-13-4-8-16(27)9-5-13)23-18(25-19)22-12-14-2-6-15(20)7-3-14/h2-9,27H,10-12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyCAAKTCQMAIHOSI-UHFFFAOYSA-N
MW400.87 g/mol
LogP3.47
Rot. Bonds9

About 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 134088652) has the molecular formula C19H21ClN6O2 and a molecular weight of 400.87 g/mol. Its IUPAC name is 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID134088652
Molecular FormulaC19H21ClN6O2
Molecular Weight400.87 g/mol
Exact Mass400.14
IUPAC Name4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCONc1nc(NCCc2ccc(O)cc2)nc(NCc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H21ClN6O2/c1-28-26-19-24-17(21-11-10-13-4-8-16(27)9-5-13)23-18(25-19)22-12-14-2-6-15(20)7-3-14/h2-9,27H,10-12H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyCAAKTCQMAIHOSI-UHFFFAOYSA-N
XLogP3.47
TPSA104.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 80776333
4-[2-[[4-(benzylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 134088617
4-N-[(4-chlorophenyl)methyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112917972
2-[2-(4-hydroxyphenyl)ethylamino]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 70896122
4-chloro-N-[2-(4-chlorophenyl)ethyl]-6-propan-2-yloxy-1,3,5-triazin-2-amine
CID 63549067
2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 56646930
4-[2-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]ethyl]phenol
CID 105362499
4-[2-[[4-anilino-6-[4-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11181674
4-[2-[[4-anilino-6-[2-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]ethylamino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11445284
4-[2-[(4-chloropyrimidin-2-yl)amino]ethyl]phenol;2,4-dichloropyrimidine
CID 87247267
4-[2-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 80898444
4-[2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 80797100

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 134088652) is 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol is CONc1nc(NCCc2ccc(O)cc2)nc(NCc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is CAAKTCQMAIHOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O2/c1-28-26-19-24-17(21-11-10-13-4-8-16(27)9-5-13)23-18(25-19)22-12-14-2-6-15(20)7-3-14/h2-9,27H,10-12H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 400.87 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 134088652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).