2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride

C31H35BrClN7O — CID 91962118

IUPAC2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(NN=Cc3cc(Br)ccc3OCc3ccccc3)nc(N3CCC(C)CC3)n2)c1C.Cl
InChIInChI=1S/C31H34BrN7O.ClH/c1-21-14-16-39(17-15-21)31-36-29(34-27-11-7-8-22(2)23(27)3)35-30(37-31)38-33-19-25-18-26(32)12-13-28(25)40-20-24-9-5-4-6-10-24;/h4-13,18-19,21H,14-17,20H2,1-3H3,(H2,34,35,36,37,38);1H
InChIKeyYRXJWFDTGLDVCE-UHFFFAOYSA-N
MW637.03 g/mol
LogP7.68
Rot. Bonds9

About 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride

2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 91962118) has the molecular formula C31H35BrClN7O and a molecular weight of 637.03 g/mol. Its IUPAC name is 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID91962118
Molecular FormulaC31H35BrClN7O
Molecular Weight637.03 g/mol
Exact Mass635.18
IUPAC Name2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1cccc(Nc2nc(NN=Cc3cc(Br)ccc3OCc3ccccc3)nc(N3CCC(C)CC3)n2)c1C.Cl
InChIInChI=1S/C31H34BrN7O.ClH/c1-21-14-16-39(17-15-21)31-36-29(34-27-11-7-8-22(2)23(27)3)35-30(37-31)38-33-19-25-18-26(32)12-13-28(25)40-20-24-9-5-4-6-10-24;/h4-13,18-19,21H,14-17,20H2,1-3H3,(H2,34,35,36,37,38);1H
InChIKeyYRXJWFDTGLDVCE-UHFFFAOYSA-N
XLogP7.68
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.03
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[(E)-(3,5-diiodo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 146050796
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3362135
4-N-(2,3-dimethylphenyl)-2-N-[(E)-(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 90484566
4-N-(2,3-dimethylphenyl)-2-N-[(4-fluorophenyl)methylideneamino]-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 91962111
2-N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride
CID 146050795
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 5105286
2-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 3257894
2-N-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 50870627
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(3-bromophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 3405853
N-[(E)-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-morpholin-4-yl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 50870679
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 3555583
2-N-[(Z)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 6288694

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride (CID 91962118) is 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1cccc(Nc2nc(NN=Cc3cc(Br)ccc3OCc3ccccc3)nc(N3CCC(C)CC3)n2)c1C.Cl.
What is the InChIKey of 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is YRXJWFDTGLDVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BrN7O.ClH/c1-21-14-16-39(17-15-21)31-36-29(34-27-11-7-8-22(2)23(27)3)35-30(37-31)38-33-19-25-18-26(32)12-13-28(25)40-20-24-9-5-4-6-10-24;/h4-13,18-19,21H,14-17,20H2,1-3H3,(H2,34,35,36,37,38);1H.
What are the key properties of 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride?
2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 637.03 g/mol, XLogP of 7.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-4-N-(2,3-dimethylphenyl)-6-(4-methylpiperidin-1-yl)-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 91962118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).