3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid

C53H61BBr2Cl3N9O11 — CID 161281406

IUPAC3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.Cc1ccc(-c2ccoc2)c(Cl)n1.Cc1ccc(-c2ccoc2)c(N2CCN(C(=O)OC(C)(C)C)CC2=O)n1.Cc1ccc(Br)c(Cl)n1.Nc1ccc(Br)c(Cl)n1.OB(O)c1ccoc1
InChIInChI=1S/C19H23N3O4.C10H8ClNO.C9H16N2O3.C6H5BrClN.C5H4BrClN2.C4H5BO3/c1-13-5-6-15(14-7-10-25-12-14)17(20-13)22-9-8-21(11-16(22)23)18(24)26-19(2,3)4;1-7-2-3-9(10(11)12-7)8-4-5-13-6-8;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-4-2-3-5(7)6(8)9-4;6-3-1-2-4(8)9-5(3)7;6-5(7)4-1-2-8-3-4/h5-7,10,12H,8-9,11H2,1-4H3;2-6H,1H3;4-6H2,1-3H3,(H,10,12);2-3H,1H3;1-2H,(H2,8,9);1-3,6-7H
InChIKeyVFDDQMGEHWSDRD-UHFFFAOYSA-N
MW1277.10 g/mol
LogP10.74
Rot. Bonds4

About 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid

3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid (PubChem CID 161281406) has the molecular formula C53H61BBr2Cl3N9O11 and a molecular weight of 1277.10 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid
PubChem CID161281406
Molecular FormulaC53H61BBr2Cl3N9O11
Molecular Weight1277.10 g/mol
Exact Mass1273.20
IUPAC Name3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid
SMILESCC(C)(C)OC(=O)N1CCNC(=O)C1.Cc1ccc(-c2ccoc2)c(Cl)n1.Cc1ccc(-c2ccoc2)c(N2CCN(C(=O)OC(C)(C)C)CC2=O)n1.Cc1ccc(Br)c(Cl)n1.Nc1ccc(Br)c(Cl)n1.OB(O)c1ccoc1
InChIInChI=1S/C19H23N3O4.C10H8ClNO.C9H16N2O3.C6H5BrClN.C5H4BrClN2.C4H5BO3/c1-13-5-6-15(14-7-10-25-12-14)17(20-13)22-9-8-21(11-16(22)23)18(24)26-19(2,3)4;1-7-2-3-9(10(11)12-7)8-4-5-13-6-8;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-4-2-3-5(7)6(8)9-4;6-3-1-2-4(8)9-5(3)7;6-5(7)4-1-2-8-3-4/h5-7,10,12H,8-9,11H2,1-4H3;2-6H,1H3;4-6H2,1-3H3,(H,10,12);2-3H,1H3;1-2H,(H2,8,9);1-3,6-7H
InChIKeyVFDDQMGEHWSDRD-UHFFFAOYSA-N
XLogP10.74
TPSA265.95 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.10
LogP ≤ 510.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid?
The IUPAC name of 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid (CID 161281406) is 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid.
What is the SMILES notation for 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid?
The canonical SMILES for 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid is CC(C)(C)OC(=O)N1CCNC(=O)C1.Cc1ccc(-c2ccoc2)c(Cl)n1.Cc1ccc(-c2ccoc2)c(N2CCN(C(=O)OC(C)(C)C)CC2=O)n1.Cc1ccc(Br)c(Cl)n1.Nc1ccc(Br)c(Cl)n1.OB(O)c1ccoc1.
What is the InChIKey of 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid?
The InChIKey is VFDDQMGEHWSDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4.C10H8ClNO.C9H16N2O3.C6H5BrClN.C5H4BrClN2.C4H5BO3/c1-13-5-6-15(14-7-10-25-12-14)17(20-13)22-9-8-21(11-16(22)23)18(24)26-19(2,3)4;1-7-2-3-9(10(11)12-7)8-4-5-13-6-8;1-9(2,3)14-8(13)11-5-4-10-7(12)6-11;1-4-2-3-5(7)6(8)9-4;6-3-1-2-4(8)9-5(3)7;6-5(7)4-1-2-8-3-4/h5-7,10,12H,8-9,11H2,1-4H3;2-6H,1H3;4-6H2,1-3H3,(H,10,12);2-3H,1H3;1-2H,(H2,8,9);1-3,6-7H.
What are the key properties of 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid?
3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid has a molecular weight of 1277.10 g/mol, XLogP of 10.74, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-methylpyridine;5-bromo-6-chloropyridin-2-amine;tert-butyl 4-[3-(furan-3-yl)-6-methyl-2-pyridinyl]-3-oxopiperazine-1-carboxylate;tert-butyl 3-oxopiperazine-1-carboxylate;2-chloro-3-(furan-3-yl)-6-methylpyridine;furan-3-ylboronic acid is sourced from PubChem (CID 161281406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).