1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C57H68BBrN10O7 — CID 167583308

IUPAC1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)O)CCC1=O.Cc1ccc(CBr)cc1.Cc1ccc(Cc2ccc(N)nc2)cc1.Cc1ccc(Cc2ccc(NC(=O)C3=NN(C)C(=O)CC3)nc2)cc1
InChIInChI=1S/C19H20N4O2.C13H14N2.C11H17BN2O2.C8H9Br.C6H8N2O3/c1-13-3-5-14(6-4-13)11-15-7-9-17(20-12-15)21-19(25)16-8-10-18(24)23(2)22-16;1-10-2-4-11(5-3-10)8-12-6-7-13(14)15-9-12;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-7-2-4-8(6-9)5-3-7;1-8-5(9)3-2-4(7-8)6(10)11/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21,25);2-7,9H,8H2,1H3,(H2,14,15);5-7H,1-4H3,(H2,13,14);2-5H,6H2,1H3;2-3H2,1H3,(H,10,11)
InChIKeyHLVWFNFXOGYABW-UHFFFAOYSA-N
MW1095.95 g/mol
LogP8.62
Rot. Bonds9

About 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 167583308) has the molecular formula C57H68BBrN10O7 and a molecular weight of 1095.95 g/mol. Its IUPAC name is 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID167583308
Molecular FormulaC57H68BBrN10O7
Molecular Weight1095.95 g/mol
Exact Mass1094.45
IUPAC Name1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESCC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)O)CCC1=O.Cc1ccc(CBr)cc1.Cc1ccc(Cc2ccc(N)nc2)cc1.Cc1ccc(Cc2ccc(NC(=O)C3=NN(C)C(=O)CC3)nc2)cc1
InChIInChI=1S/C19H20N4O2.C13H14N2.C11H17BN2O2.C8H9Br.C6H8N2O3/c1-13-3-5-14(6-4-13)11-15-7-9-17(20-12-15)21-19(25)16-8-10-18(24)23(2)22-16;1-10-2-4-11(5-3-10)8-12-6-7-13(14)15-9-12;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-7-2-4-8(6-9)5-3-7;1-8-5(9)3-2-4(7-8)6(10)11/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21,25);2-7,9H,8H2,1H3,(H2,14,15);5-7H,1-4H3,(H2,13,14);2-5H,6H2,1H3;2-3H2,1H3,(H,10,11)
InChIKeyHLVWFNFXOGYABW-UHFFFAOYSA-N
XLogP8.62
TPSA240.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001095.95
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 167583308) is 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is CC1(C)OB(c2ccc(N)nc2)OC1(C)C.CN1N=C(C(=O)O)CCC1=O.Cc1ccc(CBr)cc1.Cc1ccc(Cc2ccc(N)nc2)cc1.Cc1ccc(Cc2ccc(NC(=O)C3=NN(C)C(=O)CC3)nc2)cc1.
What is the InChIKey of 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is HLVWFNFXOGYABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2.C13H14N2.C11H17BN2O2.C8H9Br.C6H8N2O3/c1-13-3-5-14(6-4-13)11-15-7-9-17(20-12-15)21-19(25)16-8-10-18(24)23(2)22-16;1-10-2-4-11(5-3-10)8-12-6-7-13(14)15-9-12;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8;1-7-2-4-8(6-9)5-3-7;1-8-5(9)3-2-4(7-8)6(10)11/h3-7,9,12H,8,10-11H2,1-2H3,(H,20,21,25);2-7,9H,8H2,1H3,(H2,14,15);5-7H,1-4H3,(H2,13,14);2-5H,6H2,1H3;2-3H2,1H3,(H,10,11).
What are the key properties of 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 1095.95 g/mol, XLogP of 8.62, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-methylbenzene;1-methyl-N-[5-[(4-methylphenyl)methyl]-2-pyridinyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;5-[(4-methylphenyl)methyl]pyridin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 167583308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).