2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C29H30BrCl3N2O4S — CID 159969923

IUPAC2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(Cl)c1C.COc1cccc(Cl)c1CBr.COc1cccc(Cl)c1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H13ClN2O2S.C8H8BrClO.C8H9ClO/c1-8-6-12(17)16-13(15-8)19-7-9-10(14)4-3-5-11(9)18-2;1-11-8-4-2-3-7(10)6(8)5-9;1-6-7(9)4-3-5-8(6)10-2/h3-6H,7H2,1-2H3,(H,15,16,17);2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyOEKLPYQUJGKKKY-UHFFFAOYSA-N
MW688.90 g/mol
LogP8.93
Rot. Bonds7

About 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 159969923) has the molecular formula C29H30BrCl3N2O4S and a molecular weight of 688.90 g/mol. Its IUPAC name is 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID159969923
Molecular FormulaC29H30BrCl3N2O4S
Molecular Weight688.90 g/mol
Exact Mass686.02
IUPAC Name2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(Cl)c1C.COc1cccc(Cl)c1CBr.COc1cccc(Cl)c1CSc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C13H13ClN2O2S.C8H8BrClO.C8H9ClO/c1-8-6-12(17)16-13(15-8)19-7-9-10(14)4-3-5-11(9)18-2;1-11-8-4-2-3-7(10)6(8)5-9;1-6-7(9)4-3-5-8(6)10-2/h3-6H,7H2,1-2H3,(H,15,16,17);2-4H,5H2,1H3;3-5H,1-2H3
InChIKeyOEKLPYQUJGKKKY-UHFFFAOYSA-N
XLogP8.93
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.90
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 159969923) is 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is COc1cccc(Cl)c1C.COc1cccc(Cl)c1CBr.COc1cccc(Cl)c1CSc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OEKLPYQUJGKKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S.C8H8BrClO.C8H9ClO/c1-8-6-12(17)16-13(15-8)19-7-9-10(14)4-3-5-11(9)18-2;1-11-8-4-2-3-7(10)6(8)5-9;1-6-7(9)4-3-5-8(6)10-2/h3-6H,7H2,1-2H3,(H,15,16,17);2-4H,5H2,1H3;3-5H,1-2H3.
What are the key properties of 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 688.90 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-chloro-3-methoxybenzene;1-chloro-3-methoxy-2-methylbenzene;2-[(2-chloro-6-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 159969923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).