4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol

C20H20N4O3 — CID 134148134

IUPAC4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2/N=C/c2ccccc2)cc(OC)c1O
InChIInChI=1S/C20H20N4O3/c1-26-16-9-14(10-17(27-2)18(16)25)8-15-12-23-20(21)24-19(15)22-11-13-6-4-3-5-7-13/h3-7,9-12,25H,8H2,1-2H3,(H2,21,23,24)/b22-11+
InChIKeyIKQHVKUYZPELON-SSDVNMTOSA-N
MW364.41 g/mol
LogP3.12
Rot. Bonds6

About 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol

4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol (PubChem CID 134148134) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol
PubChem CID134148134
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol
SMILESCOc1cc(Cc2cnc(N)nc2/N=C/c2ccccc2)cc(OC)c1O
InChIInChI=1S/C20H20N4O3/c1-26-16-9-14(10-17(27-2)18(16)25)8-15-12-23-20(21)24-19(15)22-11-13-6-4-3-5-7-13/h3-7,9-12,25H,8H2,1-2H3,(H2,21,23,24)/b22-11+
InChIKeyIKQHVKUYZPELON-SSDVNMTOSA-N
XLogP3.12
TPSA102.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenol
CID 71372579
4-[(4,6-diamino-3-pyridinyl)methyl]-2,6-dimethoxyphenol
CID 12656267
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenol;5-[[4-[[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]methoxy]-3-methoxy-5-methylphenyl]methyl]pyrimidine-2,4-diamine;dibromomethane
CID 161218618
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxyphenol;ethane
CID 142411421
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
4-[(4,6-diamino-5-fluoro-3-pyridinyl)methyl]-2,6-dimethoxyphenol
CID 12656275
2-(benzenesulfinyl)-1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]ethanone
CID 54374559
4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-phenylphenol
CID 147335866
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol (CID 134148134) is 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol is COc1cc(Cc2cnc(N)nc2/N=C/c2ccccc2)cc(OC)c1O.
What is the InChIKey of 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol?
The InChIKey is IKQHVKUYZPELON-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-26-16-9-14(10-17(27-2)18(16)25)8-15-12-23-20(21)24-19(15)22-11-13-6-4-3-5-7-13/h3-7,9-12,25H,8H2,1-2H3,(H2,21,23,24)/b22-11+.
What are the key properties of 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol?
4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol has a molecular weight of 364.41 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(benzylideneamino)pyrimidin-5-yl]methyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 134148134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).