[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride

C46H45Cl2N7O4 — CID 160874798

IUPAC[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride
SMILESCOc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1Cn1cnc2ccccc21.COc1ccc([NH2+]c2cc(-c3ccccc3OC)ncn2)cc1CCl.[Cl-].[H][H]
InChIInChI=1S/C27H24N4O2.C19H18ClN3O2.ClH.H2/c1-32-26-12-11-19(13-20(26)16-31-18-30-23-8-4-5-9-25(23)31)14-21-15-24(29-17-28-21)22-7-3-6-10-27(22)33-2;1-24-17-8-7-14(9-13(17)11-20)23-19-10-16(21-12-22-19)15-5-3-4-6-18(15)25-2;;/h3-13,15,17-18H,14,16H2,1-2H3;3-10,12H,11H2,1-2H3,(H,21,22,23);2*1H
InChIKeyXSIDJZSGYMRSSY-UHFFFAOYSA-N
MW830.82 g/mol
LogP5.83
Rot. Bonds13

About [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride

[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride (PubChem CID 160874798) has the molecular formula C46H45Cl2N7O4 and a molecular weight of 830.82 g/mol. Its IUPAC name is [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride.

Molecular Properties

Compound Name[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride
PubChem CID160874798
Molecular FormulaC46H45Cl2N7O4
Molecular Weight830.82 g/mol
Exact Mass829.29
IUPAC Name[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride
SMILESCOc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1Cn1cnc2ccccc21.COc1ccc([NH2+]c2cc(-c3ccccc3OC)ncn2)cc1CCl.[Cl-].[H][H]
InChIInChI=1S/C27H24N4O2.C19H18ClN3O2.ClH.H2/c1-32-26-12-11-19(13-20(26)16-31-18-30-23-8-4-5-9-25(23)31)14-21-15-24(29-17-28-21)22-7-3-6-10-27(22)33-2;1-24-17-8-7-14(9-13(17)11-20)23-19-10-16(21-12-22-19)15-5-3-4-6-18(15)25-2;;/h3-13,15,17-18H,14,16H2,1-2H3;3-10,12H,11H2,1-2H3,(H,21,22,23);2*1H
InChIKeyXSIDJZSGYMRSSY-UHFFFAOYSA-N
XLogP5.83
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.82
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride?
The IUPAC name of [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride (CID 160874798) is [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride.
What is the SMILES notation for [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride?
The canonical SMILES for [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride is COc1ccc(Cc2cc(-c3ccccc3OC)ncn2)cc1Cn1cnc2ccccc21.COc1ccc([NH2+]c2cc(-c3ccccc3OC)ncn2)cc1CCl.[Cl-].[H][H].
What is the InChIKey of [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride?
The InChIKey is XSIDJZSGYMRSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.C19H18ClN3O2.ClH.H2/c1-32-26-12-11-19(13-20(26)16-31-18-30-23-8-4-5-9-25(23)31)14-21-15-24(29-17-28-21)22-7-3-6-10-27(22)33-2;1-24-17-8-7-14(9-13(17)11-20)23-19-10-16(21-12-22-19)15-5-3-4-6-18(15)25-2;;/h3-13,15,17-18H,14,16H2,1-2H3;3-10,12H,11H2,1-2H3,(H,21,22,23);2*1H.
What are the key properties of [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride?
[3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride has a molecular weight of 830.82 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)-4-methoxyphenyl]-[6-(2-methoxyphenyl)pyrimidin-4-yl]azanium;1-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]methyl]phenyl]methyl]benzimidazole;molecular hydrogen;chloride is sourced from PubChem (CID 160874798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).