3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

C21H26N6O4 — CID 121074502

IUPAC3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNc2cc(-n3ccnc3C)nc(C)n2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-13-25-18(12-19(26-13)27-9-8-22-14(27)2)23-6-7-24-21(28)15-10-16(29-3)20(31-5)17(11-15)30-4/h8-12H,6-7H2,1-5H3,(H,24,28)(H,23,25,26)
InChIKeyGQUNXLGKRQBFEN-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.15
Rot. Bonds9

About 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 121074502) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID121074502
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Name3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCOc1cc(C(=O)NCCNc2cc(-n3ccnc3C)nc(C)n2)cc(OC)c1OC
InChIInChI=1S/C21H26N6O4/c1-13-25-18(12-19(26-13)27-9-8-22-14(27)2)23-6-7-24-21(28)15-10-16(29-3)20(31-5)17(11-15)30-4/h8-12H,6-7H2,1-5H3,(H,24,28)(H,23,25,26)
InChIKeyGQUNXLGKRQBFEN-UHFFFAOYSA-N
XLogP2.15
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-2-carboxamide
CID 121074510
3-fluoro-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56699295
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyridine-2-carboxamide
CID 122291040
1-(2-methoxyphenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 122291065
2-bromo-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121074535
4-methyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiadiazole-5-carboxamide
CID 121074529
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122291117
2-(2-fluorophenoxy)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122291093
2-(4-fluorophenyl)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 121074532
N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,2-diphenylacetamide
CID 121074531
2-(4-chlorophenoxy)-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 121074526
4-methoxy-2,5-dimethyl-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 121074768

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 121074502) is 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is COc1cc(C(=O)NCCNc2cc(-n3ccnc3C)nc(C)n2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is GQUNXLGKRQBFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-13-25-18(12-19(26-13)27-9-8-22-14(27)2)23-6-7-24-21(28)15-10-16(29-3)20(31-5)17(11-15)30-4/h8-12H,6-7H2,1-5H3,(H,24,28)(H,23,25,26).
What are the key properties of 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 426.48 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 121074502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).