benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium

C26H27N4O2+ — CID 144580791

IUPACbenzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium
SMILESCOc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1C[NH2+]Cc1ccccc1
InChIInChI=1S/C26H26N4O2/c1-31-24-13-12-21(14-20(24)17-27-16-19-8-4-3-5-9-19)30-26-15-23(28-18-29-26)22-10-6-7-11-25(22)32-2/h3-15,18,27H,16-17H2,1-2H3,(H,28,29,30)/p+1
InChIKeyRRTZIOOYMHSXQU-UHFFFAOYSA-O
MW427.53 g/mol
LogP4.17
Rot. Bonds9

About benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium

benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium (PubChem CID 144580791) has the molecular formula C26H27N4O2+ and a molecular weight of 427.53 g/mol. Its IUPAC name is benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium.

Molecular Properties

Compound Namebenzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium
PubChem CID144580791
Molecular FormulaC26H27N4O2+
Molecular Weight427.53 g/mol
Exact Mass427.21
IUPAC Namebenzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium
SMILESCOc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1C[NH2+]Cc1ccccc1
InChIInChI=1S/C26H26N4O2/c1-31-24-13-12-21(14-20(24)17-27-16-19-8-4-3-5-9-19)30-26-15-23(28-18-29-26)22-10-6-7-11-25(22)32-2/h3-15,18,27H,16-17H2,1-2H3,(H,28,29,30)/p+1
InChIKeyRRTZIOOYMHSXQU-UHFFFAOYSA-O
XLogP4.17
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]benzene-1,3-diamine
CID 68910908
N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-1H-indazol-5-amine
CID 68913809
methyl 2-ethoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzoate
CID 144580770
[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] N,N-dimethylcarbamate
CID 73335147
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533
4-N-(3,4-dimethoxyphenyl)-6-N-(2-phenylethyl)pyrimidine-4,6-diamine
CID 112861116
benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]azanium;2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]benzaldehyde;phenylmethanamine;chloride
CID 158170679
2,6-dichloro-N-[[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]benzenesulfonamide
CID 53257344
3-amino-3-[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 68911475
[4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl] 2,2-dimethylpropanoate
CID 174930706
3-N-[ethoxy(ethyl)phosphoryl]-1-N-[6-(2-methoxyphenyl)pyrimidin-4-yl]-4-methylbenzene-1,3-diamine
CID 90656365
N-(2-methoxyethyl)-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913146

Frequently Asked Questions

What is the IUPAC name of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium?
The IUPAC name of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium (CID 144580791) is benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium.
What is the SMILES notation for benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium?
The canonical SMILES for benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium is COc1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1C[NH2+]Cc1ccccc1.
What is the InChIKey of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium?
The InChIKey is RRTZIOOYMHSXQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O2/c1-31-24-13-12-21(14-20(24)17-27-16-19-8-4-3-5-9-19)30-26-15-23(28-18-29-26)22-10-6-7-11-25(22)32-2/h3-15,18,27H,16-17H2,1-2H3,(H,28,29,30)/p+1.
What are the key properties of benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium?
benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium has a molecular weight of 427.53 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium is sourced from PubChem (CID 144580791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).