1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C58H69BBrCl3N14O12 — CID 167583673

IUPAC1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ncc(Cc3cccc(Cl)c3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.CNC.Clc1cccc(CBr)c1.Nc1ncc(Cc2cccc(Cl)c2)cn1.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C17H16ClN5O2.C11H10ClN3.C10H16BN3O2.C7H6BrCl.C6H8N2O3.C5H6O5.C2H7N/c1-23-15(24)6-5-14(22-23)16(25)21-17-19-9-12(10-20-17)7-11-3-2-4-13(18)8-11;12-10-3-1-2-8(5-10)4-9-6-14-11(13)15-7-9;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;8-5-6-2-1-3-7(9)4-6;1-8-5(9)3-2-4(7-8)6(10)11;6-3(5(9)10)1-2-4(7)8;1-3-2/h2-4,8-10H,5-7H2,1H3,(H,19,20,21,25);1-3,5-7H,4H2,(H2,13,14,15);5-6H,1-4H3,(H2,12,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11);1-2H2,(H,7,8)(H,9,10);3H,1-2H3
InChIKeyHMWAGRQOKAENKY-UHFFFAOYSA-N
MW1351.35 g/mol
LogP7.18
Rot. Bonds13

About 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 167583673) has the molecular formula C58H69BBrCl3N14O12 and a molecular weight of 1351.35 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID167583673
Molecular FormulaC58H69BBrCl3N14O12
Molecular Weight1351.35 g/mol
Exact Mass1348.36
IUPAC Name1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESCC1(C)OB(c2cnc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ncc(Cc3cccc(Cl)c3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.CNC.Clc1cccc(CBr)c1.Nc1ncc(Cc2cccc(Cl)c2)cn1.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C17H16ClN5O2.C11H10ClN3.C10H16BN3O2.C7H6BrCl.C6H8N2O3.C5H6O5.C2H7N/c1-23-15(24)6-5-14(22-23)16(25)21-17-19-9-12(10-20-17)7-11-3-2-4-13(18)8-11;12-10-3-1-2-8(5-10)4-9-6-14-11(13)15-7-9;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;8-5-6-2-1-3-7(9)4-6;1-8-5(9)3-2-4(7-8)6(10)11;6-3(5(9)10)1-2-4(7)8;1-3-2/h2-4,8-10H,5-7H2,1H3,(H,19,20,21,25);1-3,5-7H,4H2,(H2,13,14,15);5-6H,1-4H3,(H2,12,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11);1-2H2,(H,7,8)(H,9,10);3H,1-2H3
InChIKeyHMWAGRQOKAENKY-UHFFFAOYSA-N
XLogP7.18
TPSA383.28 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.35
LogP ≤ 57.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 167583673) is 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is CC1(C)OB(c2cnc(N)nc2)OC1(C)C.CN1N=C(C(=O)Nc2ncc(Cc3cccc(Cl)c3)cn2)CCC1=O.CN1N=C(C(=O)O)CCC1=O.CNC.Clc1cccc(CBr)c1.Nc1ncc(Cc2cccc(Cl)c2)cn1.O=C(O)CCC(=O)C(=O)O.
What is the InChIKey of 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is HMWAGRQOKAENKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2.C11H10ClN3.C10H16BN3O2.C7H6BrCl.C6H8N2O3.C5H6O5.C2H7N/c1-23-15(24)6-5-14(22-23)16(25)21-17-19-9-12(10-20-17)7-11-3-2-4-13(18)8-11;12-10-3-1-2-8(5-10)4-9-6-14-11(13)15-7-9;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;8-5-6-2-1-3-7(9)4-6;1-8-5(9)3-2-4(7-8)6(10)11;6-3(5(9)10)1-2-4(7)8;1-3-2/h2-4,8-10H,5-7H2,1H3,(H,19,20,21,25);1-3,5-7H,4H2,(H2,13,14,15);5-6H,1-4H3,(H2,12,13,14);1-4H,5H2;2-3H2,1H3,(H,10,11);1-2H2,(H,7,8)(H,9,10);3H,1-2H3.
What are the key properties of 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 1351.35 g/mol, XLogP of 7.18, 13 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chlorobenzene;5-[(3-chlorophenyl)methyl]pyrimidin-2-amine;N-[5-[(3-chlorophenyl)methyl]pyrimidin-2-yl]-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide;N-methylmethanamine;1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylic acid;2-oxopentanedioic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 167583673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).