methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate

C28H26N6O3 — CID 156863985

IUPACmethyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2nc3c(-c4cc(C)nc(C)c4)c(-c4ccccc4)nc(N)n3c2=O)cc1
InChIInChI=1S/C28H26N6O3/c1-17-15-22(16-18(2)30-17)23-24(20-7-5-4-6-8-20)31-27(29)34-25(23)32-33(28(34)36)14-13-19-9-11-21(12-10-19)26(35)37-3/h4-12,15-16H,13-14H2,1-3H3,(H2,29,31)
InChIKeyNZWGXZCCDHCNCM-UHFFFAOYSA-N
MW494.56 g/mol
LogP3.85
Rot. Bonds6

About methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate

methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate (PubChem CID 156863985) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate
PubChem CID156863985
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Namemethyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCn2nc3c(-c4cc(C)nc(C)c4)c(-c4ccccc4)nc(N)n3c2=O)cc1
InChIInChI=1S/C28H26N6O3/c1-17-15-22(16-18(2)30-17)23-24(20-7-5-4-6-8-20)31-27(29)34-25(23)32-33(28(34)36)14-13-19-9-11-21(12-10-19)26(35)37-3/h4-12,15-16H,13-14H2,1-3H3,(H2,29,31)
InChIKeyNZWGXZCCDHCNCM-UHFFFAOYSA-N
XLogP3.85
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate with MolForge

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Related Compounds

ethyl N-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]carbamate
CID 156864062
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-2-(2-piperidin-1-ylethyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864193
methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate
CID 166760390
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
5-amino-8-(2,6-dimethyl-4-pyridinyl)-2-[2-[[2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]-methylamino]ethyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864188
(2R,4S)-2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]methyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 166760167
methyl 4-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-3-yl)benzoate
CID 57412729
5-amino-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-2-[(5-methyl-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864098
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(2,3,4,5,6-pentadeuteriophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864139
ethyl 5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenylimidazo[1,2-c]pyrimidine-2-carboxylate
CID 153338422
5-amino-2-[(3-methyl-4-oxo-1H-azet-2-yl)methyl]-8-(6-oxo-1H-pyridin-3-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166768979
5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 170199914

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate (CID 156863985) is methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate is COC(=O)c1ccc(CCn2nc3c(-c4cc(C)nc(C)c4)c(-c4ccccc4)nc(N)n3c2=O)cc1.
What is the InChIKey of methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate?
The InChIKey is NZWGXZCCDHCNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-17-15-22(16-18(2)30-17)23-24(20-7-5-4-6-8-20)31-27(29)34-25(23)32-33(28(34)36)14-13-19-9-11-21(12-10-19)26(35)37-3/h4-12,15-16H,13-14H2,1-3H3,(H2,29,31).
What are the key properties of methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate?
methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate has a molecular weight of 494.56 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethyl]benzoate is sourced from PubChem (CID 156863985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).