4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one

C89H78BBrCl3N15O12S3 — CID 159529171

About 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one

4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one (PubChem CID 159529171) has the molecular formula C89H78BBrCl3N15O12S3 and a molecular weight of 1842.97 g/mol. Its IUPAC name is 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one
• PubChem CID: 159529171
• Molecular Formula: C89H78BBrCl3N15O12S3
• Molecular Weight: 1842.97 g/mol
• Exact Mass: 1839.35
• IUPAC Name: 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one
• SMILES: COc1cc(CBr)ccc1C.COc1ccc(-c2nc(Cl)nc3ccccc23)cn1.COc1ccc(-c2nc(SC)nc3ccccc23)cn1.COc1ccc(B(O)O)cn1.COc1ccc(Cn2cc(-c3nc(S(C)(=O)=O)nc4ccccc34)ccc2=O)cc1OC.CSc1nc(-c2ccc(=O)[nH]c2)c2ccccc2n1.Clc1nc(Cl)c2ccccc2n1
• InChI: InChI=1S/C23H21N3O5S.C15H13N3OS.C14H10ClN3O.C14H11N3OS.C9H11BrO.C8H4Cl2N2.C6H8BNO3/c1-30-19-10-8-15(12-20(19)31-2)13-26-14-16(9-11-21(26)27)22-17-6-4-5-7-18(17)24-23(25-22)32(3,28)29;1-19-13-8-7-10(9-16-13)14-11-5-3-4-6-12(11)17-15(18-14)20-2;1-19-12-7-6-9(8-16-12)13-10-4-2-3-5-11(10)17-14(15)18-13;1-19-14-16-11-5-3-2-4-10(11)13(17-14)9-6-7-12(18)15-8-9;1-7-3-4-8(6-10)5-9(7)11-2;9-7-5-3-1-2-4-6(5)11-8(10)12-7;1-11-6-3-2-5(4-8-6)7(9)10/h4-12,14H,13H2,1-3H3;3-9H,1-2H3;2-8H,1H3;2-8H,1H3,(H,15,18);3-5H,6H2,1-2H3;1-4H;2-4,9-10H,1H3
• InChIKey: MCTPSOMSCUESFO-UHFFFAOYSA-N
• XLogP: 17.02
• TPSA: 352.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1842.97
LogP ≤ 5	17.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one?

The IUPAC name of 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one (CID 159529171) is 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one.

What is the SMILES notation for 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one?

The canonical SMILES for 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one is COc1cc(CBr)ccc1C.COc1ccc(-c2nc(Cl)nc3ccccc23)cn1.COc1ccc(-c2nc(SC)nc3ccccc23)cn1.COc1ccc(B(O)O)cn1.COc1ccc(Cn2cc(-c3nc(S(C)(=O)=O)nc4ccccc34)ccc2=O)cc1OC.CSc1nc(-c2ccc(=O)[nH]c2)c2ccccc2n1.Clc1nc(Cl)c2ccccc2n1.

What is the InChIKey of 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one?

The InChIKey is MCTPSOMSCUESFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S.C15H13N3OS.C14H10ClN3O.C14H11N3OS.C9H11BrO.C8H4Cl2N2.C6H8BNO3/c1-30-19-10-8-15(12-20(19)31-2)13-26-14-16(9-11-21(26)27)22-17-6-4-5-7-18(17)24-23(25-22)32(3,28)29;1-19-13-8-7-10(9-16-13)14-11-5-3-4-6-12(11)17-15(18-14)20-2;1-19-12-7-6-9(8-16-12)13-10-4-2-3-5-11(10)17-14(15)18-13;1-19-14-16-11-5-3-2-4-10(11)13(17-14)9-6-7-12(18)15-8-9;1-7-3-4-8(6-10)5-9(7)11-2;9-7-5-3-1-2-4-6(5)11-8(10)12-7;1-11-6-3-2-5(4-8-6)7(9)10/h4-12,14H,13H2,1-3H3;3-9H,1-2H3;2-8H,1H3;2-8H,1H3,(H,15,18);3-5H,6H2,1-2H3;1-4H;2-4,9-10H,1H3.

What are the key properties of 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one?

4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one has a molecular weight of 1842.97 g/mol, XLogP of 17.02, 17 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-2-methoxy-1-methylbenzene;2-chloro-4-(6-methoxy-3-pyridinyl)quinazoline;2,4-dichloroquinazoline;1-[(3,4-dimethoxyphenyl)methyl]-5-(2-methylsulfonylquinazolin-4-yl)pyridin-2-one;(6-methoxy-3-pyridinyl)boronic acid;4-(6-methoxy-3-pyridinyl)-2-methylsulfanylquinazoline;5-(2-methylsulfanylquinazolin-4-yl)-1H-pyridin-2-one is sourced from PubChem (CID 159529171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).