tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid

C49H67BN6O9S — CID 158118137

IUPACtert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid
SMILESCC.CC.Cc1ccc(S(=O)(=O)Oc2nc(C)nc3c2CN(C(=O)OC(C)(C)C)CC3)cc1.Cc1nc2c(c(-c3ccccc3)n1)CN(C(=O)OC(C)(C)C)CC2.OB(O)c1ccccc1
InChIInChI=1S/C20H25N3O5S.C19H23N3O2.C6H7BO2.2C2H6/c1-13-6-8-15(9-7-13)29(25,26)28-18-16-12-23(19(24)27-20(3,4)5)11-10-17(16)21-14(2)22-18;1-13-20-16-10-11-22(18(23)24-19(2,3)4)12-15(16)17(21-13)14-8-6-5-7-9-14;8-7(9)6-4-2-1-3-5-6;2*1-2/h6-9H,10-12H2,1-5H3;5-9H,10-12H2,1-4H3;1-5,8-9H;2*1-2H3
InChIKeyFRGRUNYBKIOQFK-UHFFFAOYSA-N
MW926.99 g/mol
LogP8.32
Rot. Bonds5

About tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid

tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid (PubChem CID 158118137) has the molecular formula C49H67BN6O9S and a molecular weight of 926.99 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid
PubChem CID158118137
Molecular FormulaC49H67BN6O9S
Molecular Weight926.99 g/mol
Exact Mass926.48
IUPAC Nametert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid
SMILESCC.CC.Cc1ccc(S(=O)(=O)Oc2nc(C)nc3c2CN(C(=O)OC(C)(C)C)CC3)cc1.Cc1nc2c(c(-c3ccccc3)n1)CN(C(=O)OC(C)(C)C)CC2.OB(O)c1ccccc1
InChIInChI=1S/C20H25N3O5S.C19H23N3O2.C6H7BO2.2C2H6/c1-13-6-8-15(9-7-13)29(25,26)28-18-16-12-23(19(24)27-20(3,4)5)11-10-17(16)21-14(2)22-18;1-13-20-16-10-11-22(18(23)24-19(2,3)4)12-15(16)17(21-13)14-8-6-5-7-9-14;8-7(9)6-4-2-1-3-5-6;2*1-2/h6-9H,10-12H2,1-5H3;5-9H,10-12H2,1-4H3;1-5,8-9H;2*1-2H3
InChIKeyFRGRUNYBKIOQFK-UHFFFAOYSA-N
XLogP8.32
TPSA194.47 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.99
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid with MolForge

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Related Compounds

tert-butyl 2-methyl-4-(trifluoromethylsulfonyloxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142062310
1-[2-methyl-4-(4-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]ethanone;hydrate
CID 19883239
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
4-(4-methoxyphenyl)-2-methyl-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 134794013
(2-chlorophenyl)-[4-(4-hydroxyphenyl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 137299150
tert-butyl 2-(3-methylphenyl)sulfonyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 141343221
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methylphenyl)methanone
CID 134794191
tert-butyl 4-(1-methyl-4,5-diphenylimidazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177339499
tert-butyl 4-(1-methylpyrazol-4-yl)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid?
The IUPAC name of tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid (CID 158118137) is tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid.
What is the SMILES notation for tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid?
The canonical SMILES for tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid is CC.CC.Cc1ccc(S(=O)(=O)Oc2nc(C)nc3c2CN(C(=O)OC(C)(C)C)CC3)cc1.Cc1nc2c(c(-c3ccccc3)n1)CN(C(=O)OC(C)(C)C)CC2.OB(O)c1ccccc1.
What is the InChIKey of tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid?
The InChIKey is FRGRUNYBKIOQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S.C19H23N3O2.C6H7BO2.2C2H6/c1-13-6-8-15(9-7-13)29(25,26)28-18-16-12-23(19(24)27-20(3,4)5)11-10-17(16)21-14(2)22-18;1-13-20-16-10-11-22(18(23)24-19(2,3)4)12-15(16)17(21-13)14-8-6-5-7-9-14;8-7(9)6-4-2-1-3-5-6;2*1-2/h6-9H,10-12H2,1-5H3;5-9H,10-12H2,1-4H3;1-5,8-9H;2*1-2H3.
What are the key properties of tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid?
tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid has a molecular weight of 926.99 g/mol, XLogP of 8.32, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-(4-methylphenyl)sulfonyloxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-methyl-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;ethane;phenylboronic acid is sourced from PubChem (CID 158118137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).