[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride

C21H24Cl2N4O — CID 118380365

IUPAC[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
SMILESCOc1nc(-c2ccc(CC(C)C)cc2)nc(-c2cc(CN)ccc2Cl)n1.Cl
InChIInChI=1S/C21H23ClN4O.ClH/c1-13(2)10-14-4-7-16(8-5-14)19-24-20(26-21(25-19)27-3)17-11-15(12-23)6-9-18(17)22;/h4-9,11,13H,10,12,23H2,1-3H3;1H
InChIKeyFMJUUBMVCUFINC-UHFFFAOYSA-N
MW419.36 g/mol
LogP4.95
Rot. Bonds6

About [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride

[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride (PubChem CID 118380365) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
PubChem CID118380365
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
SMILESCOc1nc(-c2ccc(CC(C)C)cc2)nc(-c2cc(CN)ccc2Cl)n1.Cl
InChIInChI=1S/C21H23ClN4O.ClH/c1-13(2)10-14-4-7-16(8-5-14)19-24-20(26-21(25-19)27-3)17-11-15(12-23)6-9-18(17)22;/h4-9,11,13H,10,12,23H2,1-3H3;1H
InChIKeyFMJUUBMVCUFINC-UHFFFAOYSA-N
XLogP4.95
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;3-[4-chloro-3-[4-methoxy-6-[4-(2-methylpropoxy)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-[1-(trifluoromethyl)cyclopropyl]propan-1-one;hydrochloride
CID 161224368
[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine;5-[4-chloro-3-[4-[4-(2,2-dimethylpropoxy)phenyl]-6-methoxy-1,3,5-triazin-2-yl]phenyl]-1,1,1-trifluoro-2,2-dimethylpentan-3-one;hydrochloride
CID 161333508
[4-methoxy-3-[4-(2-methylpropyl)phenyl]phenyl]methanamine
CID 172652225
[3-[4-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]methanamine
CID 135158700
[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanol
CID 118337329
tert-butyl N-[[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;[4-chloro-3-[4-methoxy-6-(4-propan-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]methanol
CID 157092894
[2-chloro-5-[4-(2-methylpropyl)phenyl]phenyl]methanamine;hydrochloride
CID 172652284
1-[3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorophenyl]-N-chloromethanamine
CID 126641645
2-chloro-4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazine;[4-chloro-3-[4-(4-ethoxyphenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanol;[2-chloro-5-(hydroxymethyl)phenyl]boronic acid
CID 159845036
N-chloro-1-[4-chloro-3-[4-(3-cyclopropyl-4-fluorophenyl)-6-methoxy-1,3,5-triazin-2-yl]phenyl]methanamine
CID 118399875
[3-chloro-4-(4-chloro-3-methoxyphenyl)phenyl]methanamine
CID 114076769
(4-chloro-3-methoxyphenyl)methanamine;hydrochloride
CID 19701901

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride (CID 118380365) is [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride is COc1nc(-c2ccc(CC(C)C)cc2)nc(-c2cc(CN)ccc2Cl)n1.Cl.
What is the InChIKey of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride?
The InChIKey is FMJUUBMVCUFINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O.ClH/c1-13(2)10-14-4-7-16(8-5-14)19-24-20(26-21(25-19)27-3)17-11-15(12-23)6-9-18(17)22;/h4-9,11,13H,10,12,23H2,1-3H3;1H.
What are the key properties of [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride?
[4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride has a molecular weight of 419.36 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[4-methoxy-6-[4-(2-methylpropyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 118380365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).